(2R)-3-hydroxy-2-{[(1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid hydrochloride

• ChemBase ID: 214066
• Molecular Formular: C17H32ClN3O5S
• Molecular Mass: 425.97108
• Monoisotopic Mass: 425.17511982
• SMILES: N([C@@H](C(=O)O)C(O)C)C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](N)CCSC)CC1.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](C(=O)O)C(O)C)N.Cl
• InChI: InChI=1S/C17H31N3O5S.ClH/c1-10(21)14(17(24)25)20-15(22)12-5-3-11(4-6-12)9-19-16(23)13(18)7-8-26-2;/h10-14,21H,3-9,18H2,1-2H3,(H,19,23)(H,20,22)(H,24,25);1H/t10?,11-,12-,13-,14+;/m0./s1
• InChIKey: HNCXWHFKKBQJPS-QUMWGFMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-hydroxy-2-{[(1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid hydrochloride
• IUPAC Traditional name: (2R)-3-hydroxy-2-{[(1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanoic acid hydrochloride

Database IDs

• PubChem SID: 164269976
• PubChem CID: 52994201

CALCULATED PROPERTIES

• Acid pKa: 3.6485245
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.6071413
• LogD (pH = 7.4): -2.6394045
• Log P: -2.6047807
• Molar Refractivity: 99.5497 cm^3
• Polarizability: 39.534836 Å^3
• Polar Surface Area: 141.75 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds