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

• ChemBase ID: 142999
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: CC(C)(C)OC(=O)N[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-/m0/s1
• InChIKey: QFVJNEASAAJIDF-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06659132
• Beilstein Number: 6650020
• PubChem SID: 162237225
• PubChem CID: 2761461

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

• 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)
• Empirical Formula (Hill Notation): C10H17NO4

DETAILS

Sigma Aldrich - 712043

Packaging
250 mg in poly bottle