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

• ChemBase ID: 215963
• Molecular Formular: C18H24N4O6
• Molecular Mass: 392.40636
• Monoisotopic Mass: 392.16958451
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)N1CC(=O)Nc2c1cccc2)CC(C)C
• InChI: InChI=1S/C18H24N4O6/c1-10(2)7-12(16(25)20-13(9-23)17(26)27)21-18(28)22-8-15(24)19-11-5-3-4-6-14(11)22/h3-6,10,12-13,23H,7-9H2,1-2H3,(H,19,24)(H,20,25)(H,21,28)(H,26,27)/t12-,13-/m0/s1
• InChIKey: GGRYPFSCIGRZAP-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271873
• PubChem CID: 7097544

CALCULATED PROPERTIES

• Acid pKa: 3.5683157
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.304288
• LogD (pH = 7.4): -3.732222
• Log P: -0.37837908
• Molar Refractivity: 99.0074 cm^3
• Polarizability: 37.73417 Å^3
• Polar Surface Area: 148.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds