tert-butyl N-[(2S)-1-oxopropan-2-yl]carbamate

• ChemBase ID: 132670
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C[C@@H](C=O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C[C@@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C8H15NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h5-6H,1-4H3,(H,9,11)/t6-/m0/s1
• InChIKey: OEQRZPWMXXJEKU-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-oxopropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-oxopropan-2-yl]carbamate
• Synonyms: Boc-L-alanine aldehyde; Boc-L-alaninal; (S)-tert-Butyl (1-oxopropan-2-yl)carbamate

Database IDs

• CAS Number: 79069-50-4
• MDL Number: MFCD00143786
• PubChem SID: 162226947; 24891592
• PubChem CID: 7015728

CALCULATED PROPERTIES

• Acid pKa: 13.875046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7547698
• LogD (pH = 7.4): 0.7547697
• Log P: 0.7547698
• Molar Refractivity: 44.4449 cm^3
• Polarizability: 17.487404 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... CTSK(1513)

Product Information

• Purity: ≥98%; 95+%