(2R)-3-hydroxy-2-({4-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)butanoic acid hydrochloride

• ChemBase ID: 214025
• Molecular Formular: C21H30ClN3O5
• Molecular Mass: 439.933
• Monoisotopic Mass: 439.18739876
• SMILES: C(=O)(N[C@@H](C(=O)O)C(O)C)C1(CCN(C(=O)[C@H]2NCCC2)CC1)c1ccccc1.Cl
• Canonical SMILES: CC([C@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1)c1ccccc1)O.Cl
• InChI: InChI=1S/C21H29N3O5.ClH/c1-14(25)17(19(27)28)23-20(29)21(15-6-3-2-4-7-15)9-12-24(13-10-21)18(26)16-8-5-11-22-16;/h2-4,6-7,14,16-17,22,25H,5,8-13H2,1H3,(H,23,29)(H,27,28);1H/t14?,16-,17+;/m0./s1
• InChIKey: VFQBEFVVEUILAZ-LTPTUYFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-hydroxy-2-({4-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)butanoic acid hydrochloride
• IUPAC Traditional name: (2R)-3-hydroxy-2-({4-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)butanoic acid hydrochloride

Database IDs

• PubChem SID: 164269935
• PubChem CID: 44663614

CALCULATED PROPERTIES

• Acid pKa: 3.4692798
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.3354492
• LogD (pH = 7.4): -2.3336456
• Log P: -2.3327985
• Molar Refractivity: 105.9177 cm^3
• Polarizability: 41.617645 Å^3
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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