2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)acetic acid

• ChemBase ID: 208784
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: C(=O)(N1CCC(C(=O)NCC(=O)O)CC1)[C@H](Cc1ccccc1)N
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C17H23N3O4/c18-14(10-12-4-2-1-3-5-12)17(24)20-8-6-13(7-9-20)16(23)19-11-15(21)22/h1-5,13-14H,6-11,18H2,(H,19,23)(H,21,22)/t14-/m0/s1
• InChIKey: HZKDSXLGZTUNJI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264694
• PubChem CID: 908695

CALCULATED PROPERTIES

• Acid pKa: 3.3973386
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5788903
• LogD (pH = 7.4): -2.6658561
• Log P: -2.579729
• Molar Refractivity: 87.9173 cm^3
• Polarizability: 34.35059 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds