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

• ChemBase ID: 265886
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: C(=O)(OC(C)(C)C)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO4/c1-9(2,3)14-8(12)10-6-5-7(11)13-4/h5-6H2,1-4H3,(H,10,12)
• InChIKey: GUYURTCMYDHGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12198407
• PubChem SID: 164321796
• PubChem CID: 11687095

CALCULATED PROPERTIES

• Acid pKa: 15.122889
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.72752863
• LogD (pH = 7.4): 0.72752863
• Log P: 0.72752863
• Molar Refractivity: 50.3449 cm^3
• Polarizability: 20.054482 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.409

Product Information

• Purity: 95%