tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate

C21H27NO4S — CID 54324420

IUPACtert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)CSCc1ccco1
InChIInChI=1S/C21H27NO4S/c1-21(2,3)26-20(24)22-18(12-11-16-8-5-4-6-9-16)19(23)15-27-14-17-10-7-13-25-17/h4-10,13,18H,11-12,14-15H2,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeySTXCIXSRBYOLSB-SFHVURJKSA-N
MW389.52 g/mol
LogP4.61
Rot. Bonds9

About tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate

tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate (PubChem CID 54324420) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate
PubChem CID54324420
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Nametert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)CSCc1ccco1
InChIInChI=1S/C21H27NO4S/c1-21(2,3)26-20(24)22-18(12-11-16-8-5-4-6-9-16)19(23)15-27-14-17-10-7-13-25-17/h4-10,13,18H,11-12,14-15H2,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeySTXCIXSRBYOLSB-SFHVURJKSA-N
XLogP4.61
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxohexan-3-yl]carbamate
CID 15287861
tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70050112
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[1-(furan-2-yl)-1-oxo-5-phenylpentan-3-yl]carbamate
CID 11024352
benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride
CID 18941286
(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734631
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
2-methylbutan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 118638342
dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide
CID 10962050
tert-butyl N-[10-(furan-2-yl)-6-oxodecan-5-yl]carbamate
CID 19933959
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-2-phenoxyacetamide
CID 15287855

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate (CID 54324420) is tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)CSCc1ccco1.
What is the InChIKey of tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate?
The InChIKey is STXCIXSRBYOLSB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-21(2,3)26-20(24)22-18(12-11-16-8-5-4-6-9-16)19(23)15-27-14-17-10-7-13-25-17/h4-10,13,18H,11-12,14-15H2,1-3H3,(H,22,24)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate?
tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate has a molecular weight of 389.52 g/mol, XLogP of 4.61, 9 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-oxo-5-phenylpentan-3-yl]carbamate is sourced from PubChem (CID 54324420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).