(2S)-1-[(1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 214526
• Molecular Formular: C18H32ClN3O4S
• Molecular Mass: 421.98238
• Monoisotopic Mass: 421.1802052
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CNC(=O)[C@@H](N)CCSC)CC2)[C@H](C(=O)O)CCC1.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N1CCC[C@H]1C(=O)O)N.Cl
• InChI: InChI=1S/C18H31N3O4S.ClH/c1-26-10-8-14(19)16(22)20-11-12-4-6-13(7-5-12)17(23)21-9-2-3-15(21)18(24)25;/h12-15H,2-11,19H2,1H3,(H,20,22)(H,24,25);1H/t12-,13-,14-,15-;/m0./s1
• InChIKey: FGQVTLDFGXPWKV-WFGXUCIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270436
• PubChem CID: 52994211

CALCULATED PROPERTIES

• Acid pKa: 3.7546835
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7051481
• LogD (pH = 7.4): -1.7360467
• Log P: -1.701848
• Molar Refractivity: 101.2763 cm^3
• Polarizability: 39.992115 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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