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

• ChemBase ID: 215989
• Molecular Formular: C19H26N4O6
• Molecular Mass: 406.43294
• Monoisotopic Mass: 406.18523457
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C19H26N4O6/c1-4-10(2)15(17(26)21-16(11(3)24)18(27)28)22-19(29)23-9-14(25)20-12-7-5-6-8-13(12)23/h5-8,10-11,15-16,24H,4,9H2,1-3H3,(H,20,25)(H,21,26)(H,22,29)(H,27,28)/t10?,11?,15-,16-/m0/s1
• InChIKey: YSAODBJTRSBRQT-VVUBSENTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271899
• PubChem CID: 16406477

CALCULATED PROPERTIES

• Acid pKa: 3.6262374
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.7538911
• LogD (pH = 7.4): -3.2175605
• Log P: 0.11614967
• Molar Refractivity: 103.3492 cm^3
• Polarizability: 39.558266 Å^3
• Polar Surface Area: 148.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds