(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylbutanamido]-3-hydroxypropanamido]-4-{[(1S,2S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}-3-methylbutyl]carbamoyl}propyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid

• ChemBase ID: 153613
• Molecular Formular: C36H63N9O14S
• Molecular Mass: 878.00232
• Monoisotopic Mass: 877.42151874
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CS)CC(C)C)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N)CO)CCC(=O)O)C
• InChI: InChI=1S/C36H63N9O14S/c1-7-18(6)28(35(57)40-20(8-10-25(38)48)30(52)41-22(12-16(2)3)32(54)43-24(15-60)36(58)59)45-31(53)21(9-11-26(49)50)39-33(55)23(14-47)42-34(56)27(17(4)5)44-29(51)19(37)13-46/h16-24,27-28,46-47,60H,7-15,37H2,1-6H3,(H2,38,48)(H,39,55)(H,40,57)(H,41,52)(H,42,56)(H,43,54)(H,44,51)(H,45,53)(H,49,50)(H,58,59)/t18-,19-,20-,21-,22-,23-,24-,27-,28-/m0/s1
• InChIKey: RRSIUHWCEMZXTE-XWRHUKJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylbutanamido]-3-hydroxypropanamido]-4-{[(1S,2S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}-3-methylbutyl]carbamoyl}propyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
• IUPAC Traditional name: (4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylbutanamido]-3-hydroxypropanamido]-4-{[(1S,2S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}-3-methylbutyl]carbamoyl}propyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
• Synonyms: [Cys8]-Parathyroid Hormone Fragment 1-8 human

Database IDs

• MDL Number: MFCD03093462
• PubChem SID: 162247752
• PubChem CID: 71311700

CALCULATED PROPERTIES

• Acid pKa: 3.3356829
• H Acceptors: 15
• H Donor: 14
• LogD (pH = 5.5): -8.242309
• LogD (pH = 7.4): -10.086503
• Log P: -7.0326247
• Molar Refractivity: 212.0616 cm^3
• Polarizability: 84.02128 Å^3
• Polar Surface Area: 387.87 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid

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 ... PTH(5741)

Product Information

• Purity: >90% (HPLC)
• Empirical Formula (Hill Notation): C36H63N9O14S

DETAILS

Sigma Aldrich - P3613

Amino Acid Sequence
Ser-Val-Ser-Glu-Ile-Gln-Leu-Cys