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

• ChemBase ID: 215872
• Molecular Formular: C23H26N4O5
• Molecular Mass: 438.47634
• Monoisotopic Mass: 438.19031995
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)Cc2ccccc2)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O5/c1-14(2)20(22(30)31)26-21(29)17(12-15-8-4-3-5-9-15)25-23(32)27-13-19(28)24-16-10-6-7-11-18(16)27/h3-11,14,17,20H,12-13H2,1-2H3,(H,24,28)(H,25,32)(H,26,29)(H,30,31)/t17-,20-/m0/s1
• InChIKey: MYOGPWORSRCWFR-PXNSSMCTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271782
• PubChem CID: 16406396

CALCULATED PROPERTIES

• Acid pKa: 3.7145653
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.17350747
• LogD (pH = 7.4): -1.3413097
• Log P: 1.9582423
• Molar Refractivity: 117.4047 cm^3
• Polarizability: 44.751305 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds