(2S)-2-{2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]acetamido}-3-phenylpropanoic acid

• ChemBase ID: 215957
• Molecular Formular: C20H20N4O5
• Molecular Mass: 396.3966
• Monoisotopic Mass: 396.14336976
• SMILES: N1(C(=O)NCC(=O)N[C@H](C(=O)O)Cc2ccccc2)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CNC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C20H20N4O5/c25-17(23-15(19(27)28)10-13-6-2-1-3-7-13)11-21-20(29)24-12-18(26)22-14-8-4-5-9-16(14)24/h1-9,15H,10-12H2,(H,21,29)(H,22,26)(H,23,25)(H,27,28)/t15-/m0/s1
• InChIKey: IBTJOOKSKXYREZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]acetamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)acetamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164271867
• PubChem CID: 7097537

CALCULATED PROPERTIES

• Acid pKa: 3.5878522
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.4050914
• LogD (pH = 7.4): -2.8452628
• Log P: 0.50198287
• Molar Refractivity: 103.9152 cm^3
• Polarizability: 39.255844 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds