methyl 5-{[(tert-butoxy)carbonyl]amino}-3-oxopentanoate

• ChemBase ID: 239286
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: C(=O)(OC(C)(C)C)NCCC(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-6-5-8(13)7-9(14)16-4/h5-7H2,1-4H3,(H,12,15)
• InChIKey: VVNVQQGRRYDFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(tert-butoxy)carbonyl]amino}-3-oxopentanoate
• IUPAC Traditional name: methyl 5-[(tert-butoxycarbonyl)amino]-3-oxopentanoate
• Synonyms: methyl 5-{[(tert-butoxy)carbonyl]amino}-3-oxopentanoate

Database IDs

• MDL Number: MFCD22578438
• PubChem SID: 164295196
• PubChem CID: 15931648

CALCULATED PROPERTIES

• Acid pKa: 10.729084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1827134
• LogD (pH = 7.4): 1.1825125
• Log P: 0.9493826
• Molar Refractivity: 60.2401 cm^3
• Polarizability: 23.8425 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.133

Product Information

• Purity: 95%