2-{[(tert-butoxy)carbonyl]amino}-3-methoxypropanoic acid

• ChemBase ID: 39177
• Molecular Formular: C9H17NO5
• Molecular Mass: 219.23498
• Monoisotopic Mass: 219.11067265
• SMILES: C(COC)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: COCC(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10-6(5-14-4)7(11)12/h6H,5H2,1-4H3,(H,10,13)(H,11,12)
• InChIKey: RFGMSGRWQUMJIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-methoxypropanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-methoxypropanoic acid
• Synonyms: Boc-2-amino-3-methoxypropionic acid

Database IDs

• MDL Number: MFCD02682605
• PubChem SID: 161002484
• PubChem CID: 21901692

CALCULATED PROPERTIES

• Acid pKa: 3.8635294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1312631
• LogD (pH = 7.4): -2.7224488
• Log P: 0.5096026
• Molar Refractivity: 51.6652 cm^3
• Polarizability: 20.570642 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false