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

• ChemBase ID: 215526
• Molecular Formular: C18H33ClN4O5
• Molecular Mass: 420.93142
• Monoisotopic Mass: 420.21394786
• SMILES: C(=O)(N[C@H](CC(=O)N)C(=O)O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](CC(C)C)N)CC1.Cl
• Canonical SMILES: CC(C[C@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](C(=O)O)CC(=O)N)N)C.Cl
• InChI: InChI=1S/C18H32N4O5.ClH/c1-10(2)7-13(19)17(25)21-9-11-3-5-12(6-4-11)16(24)22-14(18(26)27)8-15(20)23;/h10-14H,3-9,19H2,1-2H3,(H2,20,23)(H,21,25)(H,22,24)(H,26,27);1H/t11-,12-,13-,14-;/m1./s1
• InChIKey: NIIOLUJTBNFBPD-UXRYCCRHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271436
• PubChem CID: 52994224

CALCULATED PROPERTIES

• Acid pKa: 3.5815945
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.8223825
• LogD (pH = 7.4): -2.8540082
• Log P: -2.820468
• Molar Refractivity: 98.0297 cm^3
• Polarizability: 38.91635 Å^3
• Polar Surface Area: 164.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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