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

• ChemBase ID: 213944
• Molecular Formular: C16H30ClN3O4
• Molecular Mass: 363.8801
• Monoisotopic Mass: 363.19248414
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@H](N)C)CC1)[C@H](C(=O)O)C(C)C.Cl
• Canonical SMILES: C[C@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)C(C)C)N.Cl
• InChI: InChI=1S/C16H29N3O4.ClH/c1-9(2)13(16(22)23)19-15(21)12-6-4-11(5-7-12)8-18-14(20)10(3)17;/h9-13H,4-8,17H2,1-3H3,(H,18,20)(H,19,21)(H,22,23);1H/t10-,11-,12-,13+;/m1./s1
• InChIKey: FRRBIKADRNSOHZ-BIBHMMKLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269854
• PubChem CID: 52994198

CALCULATED PROPERTIES

• Acid pKa: 3.8847868
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.7432402
• LogD (pH = 7.4): -1.7742463
• Log P: -1.7385072
• Molar Refractivity: 85.4941 cm^3
• Polarizability: 33.9785 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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