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

• ChemBase ID: 216009
• Molecular Formular: C17H22N4O5
• Molecular Mass: 362.38038
• Monoisotopic Mass: 362.15901982
• SMILES: N1(C(=O)N[C@H](C(=O)NCC(=O)O)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)NCC(=O)O)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C17H22N4O5/c1-3-10(2)15(16(25)18-8-14(23)24)20-17(26)21-9-13(22)19-11-6-4-5-7-12(11)21/h4-7,10,15H,3,8-9H2,1-2H3,(H,18,25)(H,19,22)(H,20,26)(H,23,24)/t10?,15-/m0/s1
• InChIKey: YADRWJIIAAQRHW-WRXSAAJRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271919
• PubChem CID: 16406490

CALCULATED PROPERTIES

• Acid pKa: 3.6753886
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.6448612
• LogD (pH = 7.4): -3.1375065
• Log P: 0.17772037
• Molar Refractivity: 92.8928 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