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

• ChemBase ID: 216000
• Molecular Formular: C18H23N5O6
• Molecular Mass: 405.40512
• Monoisotopic Mass: 405.16483348
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)C(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C18H23N5O6/c1-9(2)15(16(26)21-11(17(27)28)7-13(19)24)22-18(29)23-8-14(25)20-10-5-3-4-6-12(10)23/h3-6,9,11,15H,7-8H2,1-2H3,(H2,19,24)(H,20,25)(H,21,26)(H,22,29)(H,27,28)/t11-,15-/m0/s1
• InChIKey: FCPFBSUGGHHDIH-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271910
• PubChem CID: 16406484

CALCULATED PROPERTIES

• Acid pKa: 3.5358574
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.1040154
• LogD (pH = 7.4): -4.5112085
• Log P: -1.1468385
• Molar Refractivity: 100.6433 cm^3
• Polarizability: 38.360996 Å^3
• Polar Surface Area: 170.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds