(4S)-4-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-1-{[(1S,2S)-1-{[(1S,2S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-({[({[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}-2-carboxyethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-methylbutanamido]-3-phenylpropanamido]-3-phenylpropanamido]propanamido]butanoic acid

• ChemBase ID: 155661
• Molecular Formular: C110H178N26O31S
• Molecular Mass: 2392.81092
• Monoisotopic Mass: 2391.28720405
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N
• Canonical SMILES: NCCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C)CCSC)CC(C)C)[C@H](CC)C)[C@H](CC)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N)Cc1ccccc1)Cc1ccccc1)C)CCC(=O)O)CC(=O)O)CO)CC(=O)N
• InChI: InChI=1S/C110H178N26O31S/c1-22-61(17)90(106(162)118-51-80(141)121-71(43-55(5)6)99(155)125-70(39-41-168-21)97(153)132-85(56(7)8)104(160)116-48-78(139)114-49-82(143)130-87(58(11)12)108(164)134-89(60(15)16)110(166)167)136-109(165)91(62(18)23-2)135-93(149)63(19)119-79(140)50-115-95(151)68(36-30-31-40-111)124-101(157)74(46-77(113)138)127-103(159)76(53-137)122-81(142)52-117-105(161)86(57(9)10)133-102(158)75(47-84(146)147)128-96(152)69(37-38-83(144)145)123-92(148)64(20)120-98(154)72(44-65-32-26-24-27-33-65)126-100(156)73(45-66-34-28-25-29-35-66)129-107(163)88(59(13)14)131-94(150)67(112)42-54(3)4/h24-29,32-35,54-64,67-76,85-91,137H,22-23,30-31,36-53,111-112H2,1-21H3,(H2,113,138)(H,114,139)(H,115,151)(H,116,160)(H,117,161)(H,118,162)(H,119,140)(H,120,154)(H,121,141)(H,122,142)(H,123,148)(H,124,157)(H,125,155)(H,126,156)(H,127,159)(H,128,152)(H,129,163)(H,130,143)(H,131,150)(H,132,153)(H,133,158)(H,134,164)(H,135,149)(H,136,165)(H,144,145)(H,146,147)(H,166,167)/t61-,62-,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,85-,86-,87-,88-,89-,90-,91-/m0/s1
• InChIKey: QKAFHCYMOBODRG-FZSVSODXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-1-{[(1S,2S)-1-{[(1S,2S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-({[({[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}-2-carboxyethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-methylbutanamido]-3-phenylpropanamido]-3-phenylpropanamido]propanamido]butanoic acid
• IUPAC Traditional name: (4S)-4-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[({[(1S)-1-{[(1S,2S)-1-{[(1S,2S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-({[({[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}-2-carboxyethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-methylbutanamido]-3-phenylpropanamido]-3-phenylpropanamido]propanamido]butanoic acid
• Synonyms: Amyloid β-Protein Fragment 17-40

Database IDs

• MDL Number: MFCD00671443
• PubChem SID: 162249799
• PubChem CID: 71312193

CALCULATED PROPERTIES

• Acid pKa: 3.0757143
• H Acceptors: 33
• H Donor: 30
• LogD (pH = 5.5): -11.745254
• LogD (pH = 7.4): -13.502182
• Log P: -10.653715
• Molar Refractivity: 605.2524 cm^3
• Polarizability: 238.4071 Å^3
• Polar Surface Area: 896.56 Å^2
• Rotatable Bonds: 79
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: lyophilized powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... APP(351)

Product Information

• Purity: ≥87% (HPLC)
• Compostion: Peptide content, ≥75%
• Mol. Weight: mol wt 2393

DETAILS

Sigma Aldrich - A4848

Amino Acid Sequence
Leu-Val-Phe-Phe-Ala-Glu-Asp-Val-Gly-Ser-Asn-Lys-Gly-Ala-Ile-Ile-Gly-Leu-Met-Val-Gly-Gly-Val-Val
Application
Aβ fragment used to study aggregation.