(2S)-2-{[1-(2-aminoacetyl)piperidin-4-yl]formamido}-3-phenylpropanoic acid

• ChemBase ID: 207727
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: N1(C(=O)CN)CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1
• Canonical SMILES: NCC(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C17H23N3O4/c18-11-15(21)20-8-6-13(7-9-20)16(22)19-14(17(23)24)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11,18H2,(H,19,22)(H,23,24)/t14-/m0/s1
• InChIKey: XSENZDPYJYTWNF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-(2-aminoacetyl)piperidin-4-yl]formamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[1-(2-aminoacetyl)piperidin-4-yl]formamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164263637
• PubChem CID: 1780722

CALCULATED PROPERTIES

• Acid pKa: 3.5605202
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5796862
• LogD (pH = 7.4): -2.644167
• Log P: -2.5789351
• Molar Refractivity: 87.9173 cm^3
• Polarizability: 34.350582 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds