Benzyl (1-(aminocarbonyl)-2-((methylsulphonyl)oxy)propyl)carbamate

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Basic information

CAS: 94199-95-8
Standard SMILES: CC(OS(C)(=O)=O)C(NC(=O)OCc1ccccc1)C(N)=O
InChIKey: FKFRPOGPNHJBGP-UHFFFAOYSA-N
Molecular formula: C13H18N2O6S
Average molar mass: 330.36 g/mol
Monoisotopic mass: 330.08855747

Names & identifiers

Preferred name: Benzyl (1-(aminocarbonyl)-2-((methylsulphonyl)oxy)propyl)carbamate
IUPAC: [4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate
English name: benzyl [1-(aminocarbonyl)-2-[(methylsulphonyl)oxy]propyl]carbamate
Molecular formula: C13H18N2O6S
Molecular weight: 330.36

Names & synonyms

94199-95-8EINECS 303-471-3Benzyl (1-(aminocarbonyl)-2-((methylsulphonyl)oxy)propyl)carbamateBENZYL [1-(AMINOCARBONYL)-2-[(METHYLSULFONYL)OXY]PROPYL]CARBAMATEDTXSID20916199FKFRPOGPNHJBGP-UHFFFAOYSA-NNS000656192-{[(Benzyloxy)(hydroxy)methylidene]amino}-3-[(methanesulfonyl)oxy]butanimidic acidbenzyl [1-(aminocarbonyl)-2-[(methylsulphonyl)oxy]propyl]carbamate[4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonateN-[1-(Aminocarbonyl)-2-[(methylsulfonyl)oxy]propyl]carbamic acid phenylmethyl esterCarbamic acid, [1-(aminocarbonyl)-2-[(methylsulfonyl)oxy]propyl]-, phenylmethyl ester (9CI)

Database identifiers

CAS: 94199-95-8
PubChem CID: 3023943
DTXSID: DTXSID20916199
EC Number: 303-471-3
Nikkaji: J319.068D

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 133 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 8
Heavy atoms: 22
Formal charge: 0
Complexity: 481

Physicochemical properties

Boiling point: 609.6 · 609.6±55.0 °C(Predicted)
Density: 1.342 · 1.342±0.06 g/cm3(Predicted)
pka: 10.36 · 10.36±0.46(Predicted)

Related reactions

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Compound notes

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