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

• ChemBase ID: 214873
• Molecular Formular: C20H20N4O5
• Molecular Mass: 396.3966
• Monoisotopic Mass: 396.14336976
• SMILES: N1(C(=O)N[C@H](C(=O)NCC(=O)O)Cc2ccccc2)c2c(NC(=O)C1)cccc2
• Canonical SMILES: OC(=O)CNC(=O)[C@@H](NC(=O)N1CC(=O)Nc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C20H20N4O5/c25-17-12-24(16-9-5-4-8-14(16)22-17)20(29)23-15(19(28)21-11-18(26)27)10-13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H,21,28)(H,22,25)(H,23,29)(H,26,27)/t15-/m0/s1
• InChIKey: PWZGHKBJHJNUDL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270783
• PubChem CID: 7097050

CALCULATED PROPERTIES

• Acid pKa: 3.5946305
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.3985542
• LogD (pH = 7.4): -2.842928
• Log P: 0.50198287
• Molar Refractivity: 103.9152 cm^3
• Polarizability: 39.255848 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds