tert-butyl N-[(2S)-1-carbamoyl-3-hydroxypropan-2-yl]carbamate

• ChemBase ID: 298249
• Molecular Formular: C9H18N2O4
• Molecular Mass: 218.25022
• Monoisotopic Mass: 218.12665707
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)N)CO
• Canonical SMILES: OC[C@@H](NC(=O)OC(C)(C)C)CC(=O)N
• InChI: InChI=1S/C9H18N2O4/c1-9(2,3)15-8(14)11-6(5-12)4-7(10)13/h6,12H,4-5H2,1-3H3,(H2,10,13)(H,11,14)/t6-/m0/s1
• InChIKey: BYCKHNZSBNGBQL-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-carbamoyl-3-hydroxypropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-carbamoyl-3-hydroxypropan-2-yl]carbamate
• Synonyms: N-Boc-L-asparaginol; (S)-3-(Boc-amino)-4-hydroxybutyramide; (S)-3-(Boc-氨基)-4-羟基丁酰胺

Database IDs

• CAS Number: 30044-67-8
• MDL Number: MFCD00270249
• PubChem SID: 180683780
• PubChem CID: 17998958

CALCULATED PROPERTIES

• Acid pKa: 14.072779
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.855643
• LogD (pH = 7.4): -0.8556431
• Log P: -0.855643
• Molar Refractivity: 53.3605 cm^3
• Polarizability: 21.149168 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%