methyl 2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoate

• ChemBase ID: 272605
• Molecular Formular: C9H17NO5
• Molecular Mass: 219.23498
• Monoisotopic Mass: 219.11067265
• SMILES: C(=O)(NC(C(=O)OC)CO)OC(C)(C)C
• Canonical SMILES: OCC(C(=O)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10-6(5-11)7(12)14-4/h6,11H,5H2,1-4H3,(H,10,13)
• InChIKey: SANNKFASHWONFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoate
• IUPAC Traditional name: methyl 2-[(tert-butoxycarbonyl)amino]-3-hydroxypropanoate
• Synonyms: methyl 2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoate; METHYL 2-(TERT-BUTOXYCARBONYLAMINO)-3-HYDROXYPROPANOATE

Database IDs

• CAS Number: 69942-12-7
• MDL Number: MFCD03756651
• PubChem SID: 164328515
• PubChem CID: 495564

CALCULATED PROPERTIES

• Acid pKa: 13.126097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.012370152
• LogD (pH = 7.4): 0.012369436
• Log P: 0.012370162
• Molar Refractivity: 51.6831 cm^3
• Polarizability: 20.737991 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.464

Product Information

• Purity: 95%; 98%