2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzylsulfanylformate

C15H21NO4S — CID 162666992

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzylsulfanylformate
SMILESCC(C)(C)OC(=O)NCCOC(=O)SCc1ccccc1
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-13(17)16-9-10-19-14(18)21-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,16,17)
InChIKeyWSNCMNMTJKXNHP-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.58
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzylsulfanylformate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzylsulfanylformate (PubChem CID 162666992) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzylsulfanylformate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzylsulfanylformate
PubChem CID162666992
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzylsulfanylformate
SMILESCC(C)(C)OC(=O)NCCOC(=O)SCc1ccccc1
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-13(17)16-9-10-19-14(18)21-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,16,17)
InChIKeyWSNCMNMTJKXNHP-UHFFFAOYSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

((R)-2-Benzylsulfanyl-1-formyl-ethyl)-carbamic acid tert-butyl ester
CID 11380890
3-Benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 294895
Ethyl 3-(benzylsulfanyl)-2-[(tert-butoxycarbonyl)amino]propanoate
CID 2765837
2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate
CID 162663724
N-tert-Butoxycarbonyl-S-benzyl-L-cysteine
CID 2724757
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide
CID 3120116
tert-butyl N-(2-benzylsulfanylcarbonylsulfanylethyl)carbamate
CID 162645144
N-tert-Butyloxycarbonyl-S-benzylcysteine
CID 78754
tert-butyl N-[2-(1-fluoro-2,2-diphenylethenyl)sulfanylethyl]carbamate
CID 176422315
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[4-(trifluoromethyl)phenyl]ethenylsulfanyl]propanoate
CID 176422584
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfanylpropanoate
CID 176422585
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfanylpropanoate
CID 176422586

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzylsulfanylformate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzylsulfanylformate (CID 162666992) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzylsulfanylformate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzylsulfanylformate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzylsulfanylformate is CC(C)(C)OC(=O)NCCOC(=O)SCc1ccccc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzylsulfanylformate?
The InChIKey is WSNCMNMTJKXNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2,3)20-13(17)16-9-10-19-14(18)21-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzylsulfanylformate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzylsulfanylformate has a molecular weight of 311.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzylsulfanylformate is sourced from PubChem (CID 162666992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).