benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid

C13H18N2O4S — CID 156714198

IUPACbenzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid
SMILESCC(C)(C)OC(=O)NN(SCc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-13(2,3)19-11(16)14-15(12(17)18)20-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16)(H,17,18)
InChIKeySJCRAVNOFPRSDK-UHFFFAOYSA-N
MW298.36 g/mol
LogP3.25
Rot. Bonds3

About benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid

benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid (PubChem CID 156714198) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid.

Molecular Properties

Compound Namebenzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid
PubChem CID156714198
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namebenzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid
SMILESCC(C)(C)OC(=O)NN(SCc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-13(2,3)19-11(16)14-15(12(17)18)20-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16)(H,17,18)
InChIKeySJCRAVNOFPRSDK-UHFFFAOYSA-N
XLogP3.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate
CID 67723796
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate
CID 178067850
tert-butyl N-[(2S)-1-benzylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 51340400
tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate
CID 122213267
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[(Z)-3-phenylprop-1-enyl]carbamate
CID 11983772
tert-butyl N-(N-benzyl-4-methoxyanilino)carbamate
CID 122213269
methyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102006299
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483

Frequently Asked Questions

What is the IUPAC name of benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid?
The IUPAC name of benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid (CID 156714198) is benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid.
What is the SMILES notation for benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid?
The canonical SMILES for benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid is CC(C)(C)OC(=O)NN(SCc1ccccc1)C(=O)O.
What is the InChIKey of benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid?
The InChIKey is SJCRAVNOFPRSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13(2,3)19-11(16)14-15(12(17)18)20-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid?
benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid has a molecular weight of 298.36 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid is sourced from PubChem (CID 156714198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).