2-{[(tert-butoxy)carbonyl]amino}-4-(2-{[(tert-butoxy)carbonyl]amino}phenyl)-4-oxobutanoic acid

• ChemBase ID: 39270
• Molecular Formular: C20H28N2O7
• Molecular Mass: 408.44552
• Monoisotopic Mass: 408.18965125
• SMILES: c1ccc(c(c1)C(=O)CC(C(=O)O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CC(=O)c1ccccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H28N2O7/c1-19(2,3)28-17(26)21-13-10-8-7-9-12(13)15(23)11-14(16(24)25)22-18(27)29-20(4,5)6/h7-10,14H,11H2,1-6H3,(H,21,26)(H,22,27)(H,24,25)
• InChIKey: DGUCIMGIPXELHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-(2-{[(tert-butoxy)carbonyl]amino}phenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-{2-[(tert-butoxycarbonyl)amino]phenyl}-4-oxobutanoic acid
• Synonyms: Di-Boc-2-amino-3-(2-aminobenzoyl) propionic acid

Database IDs

• MDL Number: MFCD04974541
• PubChem SID: 161002577
• PubChem CID: 46737450

CALCULATED PROPERTIES

• Acid pKa: 3.3750887
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.8253984
• LogD (pH = 7.4): -0.47230938
• Log P: 2.9367743
• Molar Refractivity: 105.515 cm^3
• Polarizability: 40.576996 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false