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

• ChemBase ID: 210915
• Molecular Formular: C17H30ClN3O4
• Molecular Mass: 375.8908
• Monoisotopic Mass: 375.19248414
• SMILES: N(C(=O)C1CCN(C(=O)[C@H]2NCCC2)CC1)[C@H](C(=O)O)C(CC)C.Cl
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1)C.Cl
• InChI: InChI=1S/C17H29N3O4.ClH/c1-3-11(2)14(17(23)24)19-15(21)12-6-9-20(10-7-12)16(22)13-5-4-8-18-13;/h11-14,18H,3-10H2,1-2H3,(H,19,21)(H,23,24);1H/t11?,13-,14-;/m0./s1
• InChIKey: VJNARZDTBBCUHQ-SPRCMBGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266825
• PubChem CID: 44666592

CALCULATED PROPERTIES

• Acid pKa: 3.6369405
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.064404
• LogD (pH = 7.4): -2.0610561
• Log P: -2.06024
• Molar Refractivity: 88.9558 cm^3
• Polarizability: 35.09461 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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