tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate

C16H25NO4S — CID 15287861

IUPACtert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate
SMILESCCC[C@H](NC(=O)OC(C)(C)C)C(=O)CSCc1ccco1
InChIInChI=1S/C16H25NO4S/c1-5-7-13(17-15(19)21-16(2,3)4)14(18)11-22-10-12-8-6-9-20-12/h6,8-9,13H,5,7,10-11H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyPBDDOHSFGCETKG-ZDUSSCGKSA-N
MW327.45 g/mol
LogP3.78
Rot. Bonds8

About tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate

tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate (PubChem CID 15287861) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate
PubChem CID15287861
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Nametert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate
SMILESCCC[C@H](NC(=O)OC(C)(C)C)C(=O)CSCc1ccco1
InChIInChI=1S/C16H25NO4S/c1-5-7-13(17-15(19)21-16(2,3)4)14(18)11-22-10-12-8-6-9-20-12/h6,8-9,13H,5,7,10-11H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyPBDDOHSFGCETKG-ZDUSSCGKSA-N
XLogP3.78
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate
CID 54324420
tert-butyl N-[1-(furan-2-ylmethoxy)-2-oxoheptan-3-yl]carbamate
CID 19933146
tert-butyl N-[10-(furan-2-yl)-6-oxodecan-5-yl]carbamate
CID 19933959
tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70050112
(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734631
N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-2-phenoxyacetamide
CID 15287855
methyl N-[2-(furan-2-ylmethylsulfanyl)acetyl]carbamate
CID 67704889
tert-butyl N-[1-(2,6-diethylanilino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate
CID 11523892
(2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941248
benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride
CID 18941286
4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 113235988
(2S)-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoylamino]pentanamide
CID 139645003

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate (CID 15287861) is tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate is CCC[C@H](NC(=O)OC(C)(C)C)C(=O)CSCc1ccco1.
What is the InChIKey of tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate?
The InChIKey is PBDDOHSFGCETKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-5-7-13(17-15(19)21-16(2,3)4)14(18)11-22-10-12-8-6-9-20-12/h6,8-9,13H,5,7,10-11H2,1-4H3,(H,17,19)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate?
tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate has a molecular weight of 327.45 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate is sourced from PubChem (CID 15287861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).