(2S)-1-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-carbamoylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]acetamido}-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]hexanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 132654
• Molecular Formular: C62H95N15O15
• Molecular Mass: 1290.5092
• Monoisotopic Mass: 1289.71320742
• SMILES: CC(C)C[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc1ccccc1)N
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)CC(=O)N)CC(C)C)CC(C)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C62H95N15O15/c1-35(2)28-43(74-59(88)48-18-12-26-76(48)61(90)47(29-36(3)4)75-58(87)46(33-51(67)80)72-53(82)40(65)30-37-14-6-5-7-15-37)54(83)68-34-52(81)69-45(32-50(66)79)57(86)73-44(31-38-20-22-39(78)23-21-38)56(85)70-41(16-8-10-24-63)55(84)71-42(17-9-11-25-64)60(89)77-27-13-19-49(77)62(91)92/h5-7,14-15,20-23,35-36,40-49,78H,8-13,16-19,24-34,63-65H2,1-4H3,(H2,66,79)(H2,67,80)(H,68,83)(H,69,81)(H,70,85)(H,71,84)(H,72,82)(H,73,86)(H,74,88)(H,75,87)(H,91,92)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
• InChIKey: WITJMLYYHJFKRE-CUZNLEPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-carbamoylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]acetamido}-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]hexanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-carbamoylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]acetamido}-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]hexanoyl]pyrrolidine-2-carboxylic acid
• Synonyms: Fibroblast Growth Factor, Acidic, Fragment 1-11 bovine

Database IDs

• CAS Number: 62031-54-3
• MDL Number: MFCD00076545
• PubChem SID: 162226931
• PubChem CID: 10129838

CALCULATED PROPERTIES

• Acid pKa: 3.4409778
• H Acceptors: 18
• H Donor: 15
• LogD (pH = 5.5): -11.042921
• LogD (pH = 7.4): -8.751471
• Log P: -6.8083267
• Molar Refractivity: 333.2613 cm^3
• Polarizability: 131.01117 Å^3
• Polar Surface Area: 495.19 Å^2
• Rotatable Bonds: 39
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: LK3641300
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)