ethyl 2-(3-{[(tert-butoxy)carbonyl]amino}propanamido)acetate

• ChemBase ID: 246877
• Molecular Formular: C12H22N2O5
• Molecular Mass: 274.31348
• Monoisotopic Mass: 274.15287181
• SMILES: C(=O)(OC(C)(C)C)NCCC(=O)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O5/c1-5-18-10(16)8-14-9(15)6-7-13-11(17)19-12(2,3)4/h5-8H2,1-4H3,(H,13,17)(H,14,15)
• InChIKey: IQZHTZXJJVTBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-{[(tert-butoxy)carbonyl]amino}propanamido)acetate
• IUPAC Traditional name: ethyl 2-{3-[(tert-butoxycarbonyl)amino]propanamido}acetate
• Synonyms: ethyl 2-(3-{[(tert-butoxy)carbonyl]amino}propanamido)acetate

Database IDs

• MDL Number: MFCD23133875
• PubChem SID: 164302787
• PubChem CID: 71758095

CALCULATED PROPERTIES

• Acid pKa: 12.693891
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.020946698
• LogD (pH = 7.4): -0.020948619
• Log P: -0.020946663
• Molar Refractivity: 67.897 cm^3
• Polarizability: 26.827785 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.296

Product Information

• Purity: 95%