2-[(7S)-5-{[(tert-butoxy)carbonyl]amino}-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetic acid

• ChemBase ID: 281422
• Molecular Formular: C19H23N3O6
• Molecular Mass: 389.40242
• Monoisotopic Mass: 389.15868547
• SMILES: N12C(=O)c3c(N(C(=O)[C@@H]1CC(C2)NC(=O)OC(C)(C)C)CC(=O)O)cccc3
• Canonical SMILES: OC(=O)CN1C(=O)[C@@H]2CC(CN2C(=O)c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23N3O6/c1-19(2,3)28-18(27)20-11-8-14-17(26)22(10-15(23)24)13-7-5-4-6-12(13)16(25)21(14)9-11/h4-7,11,14H,8-10H2,1-3H3,(H,20,27)(H,23,24)/t11?,14-/m0/s1
• InChIKey: VVQBHQPUNJVWTJ-IAXJKZSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7S)-5-{[(tert-butoxy)carbonyl]amino}-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetic acid
• IUPAC Traditional name: [(7S)-5-[(tert-butoxycarbonyl)amino]-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetic acid
• Synonyms: [(11aS)-2-[(tert-butoxycarbonyl)amino]-5,11-dioxo-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-10(5H)-yl]acetic acid

Database IDs

• MDL Number: MFCD11858213
• PubChem SID: 180666953
• PubChem CID: 45792582

CALCULATED PROPERTIES

• Acid pKa: 3.4836905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5997643
• LogD (pH = 7.4): -2.9725978
• Log P: 0.40759873
• Molar Refractivity: 97.5689 cm^3
• Polarizability: 37.563885 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.421

Product Information

• Purity: 95%