(2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)propanoic acid hydrochloride

• ChemBase ID: 198626
• Molecular Formular: C15H28ClN3O4
• Molecular Mass: 349.85352
• Monoisotopic Mass: 349.17683407
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)C)CC1)[C@H](CC(C)C)N.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C)N)C.Cl
• InChI: InChI=1S/C15H27N3O4.ClH/c1-9(2)8-12(16)14(20)18-6-4-11(5-7-18)13(19)17-10(3)15(21)22;/h9-12H,4-8,16H2,1-3H3,(H,17,19)(H,21,22);1H/t10-,12-;/m0./s1
• InChIKey: DDNGYXYBQNPQEB-JGAZGGJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)propanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)propanoic acid hydrochloride

Database IDs

• PubChem SID: 164254536
• PubChem CID: 52993851

CALCULATED PROPERTIES

• Acid pKa: 3.4380193
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4129667
• LogD (pH = 7.4): -2.446357
• Log P: -2.4118946
• Molar Refractivity: 81.4658 cm^3
• Polarizability: 32.147373 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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