tert-butyl N-[1-[benzoylcarbamoyl(sulfanyl)amino]-2-methylpropan-2-yl]carbamate

C17H25N3O4S — CID 87243386

IUPACtert-butyl N-[1-[benzoylcarbamoyl(sulfanyl)amino]-2-methylpropan-2-yl]carbamate
SMILESCC(C)(CN(S)C(=O)NC(=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O4S/c1-16(2,3)24-15(23)19-17(4,5)11-20(25)14(22)18-13(21)12-9-7-6-8-10-12/h6-10,25H,11H2,1-5H3,(H,19,23)(H,18,21,22)
InChIKeyFJCNOFQWHMRGLB-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.99
Rot. Bonds4

About tert-butyl N-[1-[benzoylcarbamoyl(sulfanyl)amino]-2-methylpropan-2-yl]carbamate

tert-butyl N-[1-[benzoylcarbamoyl(sulfanyl)amino]-2-methylpropan-2-yl]carbamate (PubChem CID 87243386) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is tert-butyl N-[1-[benzoylcarbamoyl(sulfanyl)amino]-2-methylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[benzoylcarbamoyl(sulfanyl)amino]-2-methylpropan-2-yl]carbamate
PubChem CID87243386
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Nametert-butyl N-[1-[benzoylcarbamoyl(sulfanyl)amino]-2-methylpropan-2-yl]carbamate
SMILESCC(C)(CN(S)C(=O)NC(=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O4S/c1-16(2,3)24-15(23)19-17(4,5)11-20(25)14(22)18-13(21)12-9-7-6-8-10-12/h6-10,25H,11H2,1-5H3,(H,19,23)(H,18,21,22)
InChIKeyFJCNOFQWHMRGLB-UHFFFAOYSA-N
XLogP2.99
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[benzoylcarbamoyl(sulfanyl)amino]-2-methylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[benzoylcarbamoyl(sulfanyl)amino]-2-methylpropan-2-yl]carbamate (CID 87243386) is tert-butyl N-[1-[benzoylcarbamoyl(sulfanyl)amino]-2-methylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[benzoylcarbamoyl(sulfanyl)amino]-2-methylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[benzoylcarbamoyl(sulfanyl)amino]-2-methylpropan-2-yl]carbamate is CC(C)(CN(S)C(=O)NC(=O)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[benzoylcarbamoyl(sulfanyl)amino]-2-methylpropan-2-yl]carbamate?
The InChIKey is FJCNOFQWHMRGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-16(2,3)24-15(23)19-17(4,5)11-20(25)14(22)18-13(21)12-9-7-6-8-10-12/h6-10,25H,11H2,1-5H3,(H,19,23)(H,18,21,22).
What are the key properties of tert-butyl N-[1-[benzoylcarbamoyl(sulfanyl)amino]-2-methylpropan-2-yl]carbamate?
tert-butyl N-[1-[benzoylcarbamoyl(sulfanyl)amino]-2-methylpropan-2-yl]carbamate has a molecular weight of 367.47 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[benzoylcarbamoyl(sulfanyl)amino]-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 87243386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).