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

• ChemBase ID: 212103
• Molecular Formular: C16H30ClN3O4S
• Molecular Mass: 395.9451
• Monoisotopic Mass: 395.16455514
• SMILES: C(=O)(N[C@H](C(=O)O)C)[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)N.Cl
• InChI: InChI=1S/C16H29N3O4S.ClH/c1-10(16(22)23)19-14(20)12-5-3-11(4-6-12)9-18-15(21)13(17)7-8-24-2;/h10-13H,3-9,17H2,1-2H3,(H,18,21)(H,19,20)(H,22,23);1H/t10-,11-,12-,13-;/m0./s1
• InChIKey: BKFFALHOSFLRTB-KRBYAKJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268013
• PubChem CID: 52994145

CALCULATED PROPERTIES

• Acid pKa: 3.7760205
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.9780464
• LogD (pH = 7.4): -2.0086296
• Log P: -1.974529
• Molar Refractivity: 93.5872 cm^3
• Polarizability: 37.04365 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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