(2S)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}-2-phenylacetic acid

• ChemBase ID: 228098
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)O)c4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H21N3O4/c24-17-8-4-7-16-15-9-13(11-23(16)17)10-22(12-15)20(27)21-18(19(25)26)14-5-2-1-3-6-14/h1-8,13,15,18H,9-12H2,(H,21,27)(H,25,26)/t13-,15+,18+/m1/s1
• InChIKey: NYSPQRRENZKGJJ-XUWXXGDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}-2-phenylacetic acid
• IUPAC Traditional name: (S)-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino](phenyl)acetic acid

Database IDs

• PubChem SID: 164284008
• PubChem CID: 71755215

CALCULATED PROPERTIES

• Acid pKa: 3.8492131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0200531
• LogD (pH = 7.4): -2.604459
• Log P: 0.63463193
• Molar Refractivity: 100.5101 cm^3
• Polarizability: 37.54118 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds