2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]butanamido]acetic acid

• ChemBase ID: 215103
• Molecular Formular: C16H20N4O5
• Molecular Mass: 348.3538
• Monoisotopic Mass: 348.14336976
• SMILES: N1(C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
• InChI: InChI=1S/C16H20N4O5/c1-9(2)14(15(24)17-7-13(22)23)19-16(25)20-8-12(21)18-10-5-3-4-6-11(10)20/h3-6,9,14H,7-8H2,1-2H3,(H,17,24)(H,18,21)(H,19,25)(H,22,23)/t14-/m0/s1
• InChIKey: XVRLVLIKXGKCRC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]butanamido]acetic acid
• IUPAC Traditional name: [(2S)-3-methyl-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)butanamido]acetic acid

Database IDs

• PubChem SID: 164271013
• PubChem CID: 7097151

CALCULATED PROPERTIES

• Acid pKa: 3.6015995
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.1606634
• LogD (pH = 7.4): -3.6093342
• Log P: -0.2668483
• Molar Refractivity: 88.2918 cm^3
• Polarizability: 33.409416 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds