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

• ChemBase ID: 215856
• Molecular Formular: C22H22N4O7
• Molecular Mass: 454.43268
• Monoisotopic Mass: 454.14884906
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)Cc2ccccc2)c2c(NC(=O)C1)cccc2
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)N1CC(=O)Nc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H22N4O7/c27-18-12-26(17-9-5-4-8-14(17)23-18)22(33)25-15(10-13-6-2-1-3-7-13)20(30)24-16(21(31)32)11-19(28)29/h1-9,15-16H,10-12H2,(H,23,27)(H,24,30)(H,25,33)(H,28,29)(H,31,32)/t15-,16-/m0/s1
• InChIKey: BTPRYLDFYKXTHI-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271766
• PubChem CID: 16406386

CALCULATED PROPERTIES

• Acid pKa: 3.4303412
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.118029
• LogD (pH = 7.4): -5.174845
• Log P: 0.42893517
• Molar Refractivity: 114.4445 cm^3
• Polarizability: 43.53754 Å^3
• Polar Surface Area: 165.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds