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

• ChemBase ID: 214241
• Molecular Formular: C17H31ClN4O5S
• Molecular Mass: 438.96984
• Monoisotopic Mass: 438.17036879
• SMILES: C(=O)(N[C@H](CC(=O)N)C(=O)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)CC(=O)N)N.Cl
• InChI: InChI=1S/C17H30N4O5S.ClH/c1-27-7-6-12(18)16(24)20-9-10-2-4-11(5-3-10)15(23)21-13(17(25)26)8-14(19)22;/h10-13H,2-9,18H2,1H3,(H2,19,22)(H,20,24)(H,21,23)(H,25,26);1H/t10-,11-,12-,13+;/m0./s1
• InChIKey: SUEJFXDFPPNXMA-GTCOWVEHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270151
• PubChem CID: 52994206

CALCULATED PROPERTIES

• Acid pKa: 3.5815942
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.4250393
• LogD (pH = 7.4): -3.4580057
• Log P: -3.423165
• Molar Refractivity: 101.4448 cm^3
• Polarizability: 40.152863 Å^3
• Polar Surface Area: 164.61 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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