(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclopropylacetic acid

• ChemBase ID: 83959
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: N(C(=O)OC(C)(C)C)[C@H](C1CC1)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)C1CC1
• InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-7(8(12)13)6-4-5-6/h6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13)/t7-/m1/s1
• InChIKey: QFVJNEASAAJIDF-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclopropylacetic acid
• IUPAC Traditional name: (R)-[(tert-butoxycarbonyl)amino](cyclopropyl)acetic acid
• Synonyms: (2S)-[(tert-Butoxycarbonyl)amino](cyclopropyl)acetic acid; L-Cyclopropylglycine, N-BOC protected; (R)-(Boc-amino)-cyclopropylacetic acid; Boc-(R)-cyclopropylglycine; Boc-D-cyclopropylglycine; (R)-2-((tert-Butoxycarbonyl)amino)-2-cyclopropylacetic acid; (R)-(Boc-氨基)-环丙基乙酸; Boc-(R)-环丙基甘氨酸; Boc-D-环丙基甘氨酸

Database IDs

• CAS Number: 609768-49-2; 155976-13-9
• MDL Number: MFCD06659124; MFCD06659132
• Beilstein Number: 5388607
• PubChem SID: 162071075
• PubChem CID: 7146275

CALCULATED PROPERTIES

• Acid pKa: 3.9767017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1947071
• LogD (pH = 7.4): -1.8351251
• Log P: 1.3371553
• Molar Refractivity: 52.5637 cm^3
• Polarizability: 20.932104 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -38±2.0°, c = 1% in ethanol

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; ≥95.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C10H17NO4

DETAILS

Sigma Aldrich - 711845

Packaging
250 mg in poly bottle