N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide

C25H27NO4S — CID 70059729

IUPACN-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCc1ccco1
InChIInChI=1S/C25H27NO4S/c1-2-24(30-20-12-7-4-8-13-20)25(28)26-22(16-19-10-5-3-6-11-19)23(27)18-31-17-21-14-9-15-29-21/h3-15,22,24H,2,16-18H2,1H3,(H,26,28)/t22-,24?/m0/s1
InChIKeyYOFGWTILFYEPRE-OWJIYDKWSA-N
MW437.56 g/mol
LogP4.67
Rot. Bonds12

About N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide

N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide (PubChem CID 70059729) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide.

Molecular Properties

Compound NameN-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide
PubChem CID70059729
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC NameN-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCc1ccco1
InChIInChI=1S/C25H27NO4S/c1-2-24(30-20-12-7-4-8-13-20)25(28)26-22(16-19-10-5-3-6-11-19)23(27)18-31-17-21-14-9-15-29-21/h3-15,22,24H,2,16-18H2,1H3,(H,26,28)/t22-,24?/m0/s1
InChIKeyYOFGWTILFYEPRE-OWJIYDKWSA-N
XLogP4.67
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide
CID 18941306
2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 18941282
N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 19933147
benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 18941184
cycloheptylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941346
tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate
CID 54324420
(3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one
CID 15287873
methyl N-(9H-fluoren-9-yl)-N-[(2S)-1-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70091826
oxan-2-ylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941249
N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-2-phenoxyacetamide
CID 15287855
9H-fluoren-1-ylmethyl N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 70059068
tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70050112

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide?
The IUPAC name of N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide (CID 70059729) is N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide.
What is the SMILES notation for N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide?
The canonical SMILES for N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide is CCC(Oc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCc1ccco1.
What is the InChIKey of N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide?
The InChIKey is YOFGWTILFYEPRE-OWJIYDKWSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-2-24(30-20-12-7-4-8-13-20)25(28)26-22(16-19-10-5-3-6-11-19)23(27)18-31-17-21-14-9-15-29-21/h3-15,22,24H,2,16-18H2,1H3,(H,26,28)/t22-,24?/m0/s1.
What are the key properties of N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide?
N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide has a molecular weight of 437.56 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide is sourced from PubChem (CID 70059729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).