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

• ChemBase ID: 215397
• Molecular Formular: C16H30ClN3O4
• Molecular Mass: 363.8801
• Monoisotopic Mass: 363.19248414
• SMILES: C(=O)(N[C@H](C(=O)O)C)[C@@H]1CC[C@@H](CNC(=O)[C@H](N)C(C)C)CC1.Cl
• Canonical SMILES: CC([C@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)C)N)C.Cl
• InChI: InChI=1S/C16H29N3O4.ClH/c1-9(2)13(17)15(21)18-8-11-4-6-12(7-5-11)14(20)19-10(3)16(22)23;/h9-13H,4-8,17H2,1-3H3,(H,18,21)(H,19,20)(H,22,23);1H/t10-,11-,12-,13+;/m0./s1
• InChIKey: UZGUCFSHFLJZND-GTCOWVEHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271307
• PubChem CID: 52994222

CALCULATED PROPERTIES

• Acid pKa: 3.7760227
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.7422458
• LogD (pH = 7.4): -1.7655578
• Log P: -1.7385112
• 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