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

• ChemBase ID: 207950
• Molecular Formular: C16H28ClN3O4
• Molecular Mass: 361.86422
• Monoisotopic Mass: 361.17683407
• SMILES: N(C(=O)C1CCN(C(=O)[C@H]2NCCC2)CC1)[C@H](C(=O)O)C(C)C.Cl
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1)C.Cl
• InChI: InChI=1S/C16H27N3O4.ClH/c1-10(2)13(16(22)23)18-14(20)11-5-8-19(9-6-11)15(21)12-4-3-7-17-12;/h10-13,17H,3-9H2,1-2H3,(H,18,20)(H,22,23);1H/t12-,13-;/m0./s1
• InChIKey: KUFBLVHNPJZFFY-QNTKWALQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263860
• PubChem CID: 44665984

CALCULATED PROPERTIES

• Acid pKa: 3.5755785
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.508342
• LogD (pH = 7.4): -2.5056279
• Log P: -2.5047994
• Molar Refractivity: 84.3548 cm^3
• Polarizability: 33.26359 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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