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

• ChemBase ID: 216010
• Molecular Formular: C17H22N4O5
• Molecular Mass: 362.38038
• Monoisotopic Mass: 362.15901982
• SMILES: N1(C(=O)NCC(=O)N[C@H](C(=O)O)CC(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CNC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C17H22N4O5/c1-10(2)7-12(16(24)25)20-14(22)8-18-17(26)21-9-15(23)19-11-5-3-4-6-13(11)21/h3-6,10,12H,7-9H2,1-2H3,(H,18,26)(H,19,23)(H,20,22)(H,24,25)/t12-/m0/s1
• InChIKey: CLNJQVSVZAJVGI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271920
• PubChem CID: 7097596

CALCULATED PROPERTIES

• Acid pKa: 3.6255474
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.7709401
• LogD (pH = 7.4): -3.2341917
• Log P: 0.09976664
• Molar Refractivity: 92.9698 cm^3
• Polarizability: 35.233784 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