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

• ChemBase ID: 215909
• Molecular Formular: C19H26N4O5S
• Molecular Mass: 422.49854
• Monoisotopic Mass: 422.16239095
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCSC)C(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C19H26N4O5S/c1-11(2)16(17(25)21-13(18(26)27)8-9-29-3)22-19(28)23-10-15(24)20-12-6-4-5-7-14(12)23/h4-7,11,13,16H,8-10H2,1-3H3,(H,20,24)(H,21,25)(H,22,28)(H,26,27)/t13-,16+/m1/s1
• InChIKey: RFXLXLCHMHWVPK-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271819
• PubChem CID: 7097464

CALCULATED PROPERTIES

• Acid pKa: 3.7242966
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.82198834
• LogD (pH = 7.4): -2.342182
• Log P: 0.95334435
• Molar Refractivity: 109.8744 cm^3
• Polarizability: 41.95249 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds