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

• ChemBase ID: 215626
• Molecular Formular: C22H23N5O6
• Molecular Mass: 453.44792
• Monoisotopic Mass: 453.16483348
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)Cc2ccccc2)c2c(NC(=O)C1)cccc2
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)N1CC(=O)Nc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H23N5O6/c23-18(28)11-16(21(31)32)25-20(30)15(10-13-6-2-1-3-7-13)26-22(33)27-12-19(29)24-14-8-4-5-9-17(14)27/h1-9,15-16H,10-12H2,(H2,23,28)(H,24,29)(H,25,30)(H,26,33)(H,31,32)/t15-,16-/m0/s1
• InChIKey: DRICVSCFQUHFOU-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271536
• PubChem CID: 16406196

CALCULATED PROPERTIES

• Acid pKa: 3.530678
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.3401701
• LogD (pH = 7.4): -3.7440083
• Log P: -0.37800744
• Molar Refractivity: 116.2667 cm^3
• Polarizability: 44.19697 Å^3
• Polar Surface Area: 170.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds