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

• ChemBase ID: 209994
• Molecular Formular: C17H30ClN3O4
• Molecular Mass: 375.8908
• Monoisotopic Mass: 375.19248414
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CC(C)C)CC1)[C@H]1NCCC1.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1)C.Cl
• InChI: InChI=1S/C17H29N3O4.ClH/c1-11(2)10-14(17(23)24)19-15(21)12-5-8-20(9-6-12)16(22)13-4-3-7-18-13;/h11-14,18H,3-10H2,1-2H3,(H,19,21)(H,23,24);1H/t13-,14-;/m0./s1
• InChIKey: JINNFCWQBGKGLC-IODNYQNNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265904
• PubChem CID: 44663757

CALCULATED PROPERTIES

• Acid pKa: 3.640598
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1423979
• LogD (pH = 7.4): -2.1390097
• Log P: -2.1381943
• Molar Refractivity: 89.0328 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
• Classification: Derivatives & analogs of Natural Compounds