2-{[(tert-butoxy)carbonyl](prop-2-yn-1-yl)amino}acetic acid

• ChemBase ID: 116471
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: C(=O)(N(CC(=O)O)CC#C)OC(C)(C)C
• Canonical SMILES: C#CCN(C(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C10H15NO4/c1-5-6-11(7-8(12)13)9(14)15-10(2,3)4/h1H,6-7H2,2-4H3,(H,12,13)
• InChIKey: UFIXSVLNUUDLSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl](prop-2-yn-1-yl)amino}acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)(prop-2-yn-1-yl)amino]acetic acid
• Synonyms: [(tert-Butoxycarbonyl)(2-propynyl)amino]acetic acid

Database IDs

• MDL Number: MFCD16653023
• PubChem SID: 162101674
• PubChem CID: 10262630

CALCULATED PROPERTIES

• Acid pKa: 3.8847954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8239729
• LogD (pH = 7.4): -2.4249992
• Log P: 0.79638094
• Molar Refractivity: 53.3533 cm^3
• Polarizability: 20.56236 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.047

Product Information

• Purity: 95+%