tert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate

C15H29IN2O3S — CID 176696272

IUPACtert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCS(C)(C)I)C(=O)NC1CCC1
InChIInChI=1S/C15H29IN2O3S/c1-15(2,3)21-14(20)18-12(9-10-22(4,5)16)13(19)17-11-7-6-8-11/h11-12H,6-10H2,1-5H3,(H,17,19)(H,18,20)
InChIKeyGBFCKDROKRMJSL-UHFFFAOYSA-N
MW444.38 g/mol
LogP3.35
Rot. Bonds6

About tert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate (PubChem CID 176696272) has the molecular formula C15H29IN2O3S and a molecular weight of 444.38 g/mol. Its IUPAC name is tert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate
PubChem CID176696272
Molecular FormulaC15H29IN2O3S
Molecular Weight444.38 g/mol
Exact Mass444.09
IUPAC Nametert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCS(C)(C)I)C(=O)NC1CCC1
InChIInChI=1S/C15H29IN2O3S/c1-15(2,3)21-14(20)18-12(9-10-22(4,5)16)13(19)17-11-7-6-8-11/h11-12H,6-10H2,1-5H3,(H,17,19)(H,18,20)
InChIKeyGBFCKDROKRMJSL-UHFFFAOYSA-N
XLogP3.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
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tert-butyl N-[1-(cyclobutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
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tert-butyl N-[(1S,3S)-3-(2-methylpropanoylamino)cyclohexyl]carbamate
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methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate
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tert-butyl N-[(2S)-5-cyclopentyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
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tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate (CID 176696272) is tert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCS(C)(C)I)C(=O)NC1CCC1.
What is the InChIKey of tert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate?
The InChIKey is GBFCKDROKRMJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29IN2O3S/c1-15(2,3)21-14(20)18-12(9-10-22(4,5)16)13(19)17-11-7-6-8-11/h11-12H,6-10H2,1-5H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate has a molecular weight of 444.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 176696272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).