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

• ChemBase ID: 215934
• Molecular Formular: C14H16N4O5
• Molecular Mass: 320.30064
• Monoisotopic Mass: 320.11206963
• SMILES: N1(C(=O)NCC(=O)N[C@H](C(=O)O)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CNC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C14H16N4O5/c1-8(13(21)22)16-11(19)6-15-14(23)18-7-12(20)17-9-4-2-3-5-10(9)18/h2-5,8H,6-7H2,1H3,(H,15,23)(H,16,19)(H,17,20)(H,21,22)/t8-/m0/s1
• InChIKey: QHHWHNPCQJUSLJ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271844
• PubChem CID: 7097493

CALCULATED PROPERTIES

• Acid pKa: 3.3835707
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.2576199
• LogD (pH = 7.4): -4.561359
• Log P: -1.1543435
• Molar Refractivity: 79.2962 cm^3
• Polarizability: 29.76717 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds