(2R)-2-[(2S)-3-methyl-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}butanamido]-2-phenylacetic acid

• ChemBase ID: 216738
• Molecular Formular: C25H30N4O5
• Molecular Mass: 466.5295
• Monoisotopic Mass: 466.22162008
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)C(C)C)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](c1ccccc1)C(=O)O)NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C25H30N4O5/c1-14(2)19(22(30)27-20(24(32)33)16-10-6-5-7-11-16)28-25(34)29-18-13-9-8-12-17(18)26-23(31)21(29)15(3)4/h5-15,19-21H,1-4H3,(H,26,31)(H,27,30)(H,28,34)(H,32,33)/t19-,20+,21-/m0/s1
• InChIKey: OQXWBQJXLRLGSS-HBMCJLEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-3-methyl-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}butanamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[(2S)-2-[(2S)-2-isopropyl-3-oxo-2,4-dihydroquinoxaline-1-carbonylamino]-3-methylbutanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164272648
• PubChem CID: 16406958

CALCULATED PROPERTIES

• Acid pKa: 3.5363338
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.1691228
• LogD (pH = 7.4): -0.23838127
• Log P: 3.1258407
• Molar Refractivity: 126.1392 cm^3
• Polarizability: 48.41592 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