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

• ChemBase ID: 205089
• Molecular Formular: C19H26N4O5
• Molecular Mass: 390.43354
• Monoisotopic Mass: 390.19031995
• SMILES: C(=O)(N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1)[C@H](Cc1ccccc1)N
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)NCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O5/c20-15(10-13-4-2-1-3-5-13)19(28)23-8-6-14(7-9-23)18(27)22-11-16(24)21-12-17(25)26/h1-5,14-15H,6-12,20H2,(H,21,24)(H,22,27)(H,25,26)/t15-/m0/s1
• InChIKey: OWWLVBTXFRKQHL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260999
• PubChem CID: 7091806

CALCULATED PROPERTIES

• Acid pKa: 3.324832
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.684041
• LogD (pH = 7.4): -3.7714345
• Log P: -3.6851761
• Molar Refractivity: 100.7208 cm^3
• Polarizability: 39.28459 Å^3
• Polar Surface Area: 141.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds