(2S)-1-[(1r,4r)-4-{[(2S)-2-amino-3-phenylpropanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 211777
• Molecular Formular: C22H32ClN3O4
• Molecular Mass: 437.96018
• Monoisotopic Mass: 437.2081342
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CNC(=O)[C@H](Cc3ccccc3)N)CC2)[C@H](C(=O)O)CCC1.Cl
• Canonical SMILES: O=C([C@H](Cc1ccccc1)N)NC[C@@H]1CC[C@H](CC1)C(=O)N1CCC[C@H]1C(=O)O.Cl
• InChI: InChI=1S/C22H31N3O4.ClH/c23-18(13-15-5-2-1-3-6-15)20(26)24-14-16-8-10-17(11-9-16)21(27)25-12-4-7-19(25)22(28)29;/h1-3,5-6,16-19H,4,7-14,23H2,(H,24,26)(H,28,29);1H/t16-,17-,18-,19-;/m0./s1
• InChIKey: LBEKEQROWOUBJF-CHZBJCAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(1r,4r)-4-{[(2S)-2-amino-3-phenylpropanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S)-1-[(1r,4r)-4-{[(2S)-2-amino-3-phenylpropanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 164267687
• PubChem CID: 52994136

CALCULATED PROPERTIES

• Acid pKa: 3.754669
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.69836247
• LogD (pH = 7.4): -0.78050274
• Log P: -0.6967124
• Molar Refractivity: 108.8066 cm^3
• Polarizability: 42.807816 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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