(2R)-2-phenyl-2-{[(1r,4r)-4-{[(2R)-2-aminopropanamido]methyl}cyclohexyl]formamido}acetic acid hydrochloride

• ChemBase ID: 214617
• Molecular Formular: C19H28ClN3O4
• Molecular Mass: 397.89632
• Monoisotopic Mass: 397.17683407
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@H](N)C)CC1)[C@@H](C(=O)O)c1ccccc1.Cl
• Canonical SMILES: C[C@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](c1ccccc1)C(=O)O)N.Cl
• InChI: InChI=1S/C19H27N3O4.ClH/c1-12(20)17(23)21-11-13-7-9-15(10-8-13)18(24)22-16(19(25)26)14-5-3-2-4-6-14;/h2-6,12-13,15-16H,7-11,20H2,1H3,(H,21,23)(H,22,24)(H,25,26);1H/t12-,13-,15-,16-;/m1./s1
• InChIKey: FGJLRMDELYUQAI-VUURMTRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270527
• PubChem CID: 52994213

CALCULATED PROPERTIES

• Acid pKa: 3.6648803
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.2606506
• LogD (pH = 7.4): -1.2950143
• Log P: -1.258229
• Molar Refractivity: 96.3625 cm^3
• Polarizability: 38.01601 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