(3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one

C15H17NO2S — CID 15287873

IUPAC(3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one
SMILESN[C@@H](Cc1ccccc1)C(=O)CSCc1ccco1
InChIInChI=1S/C15H17NO2S/c16-14(9-12-5-2-1-3-6-12)15(17)11-19-10-13-7-4-8-18-13/h1-8,14H,9-11,16H2/t14-/m0/s1
InChIKeyLYZJELZSZSLVAD-AWEZNQCLSA-N
MW275.37 g/mol
LogP2.65
Rot. Bonds7

About (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one

(3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one (PubChem CID 15287873) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one
PubChem CID15287873
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name(3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one
SMILESN[C@@H](Cc1ccccc1)C(=O)CSCc1ccco1
InChIInChI=1S/C15H17NO2S/c16-14(9-12-5-2-1-3-6-12)15(17)11-19-10-13-7-4-8-18-13/h1-8,14H,9-11,16H2/t14-/m0/s1
InChIKeyLYZJELZSZSLVAD-AWEZNQCLSA-N
XLogP2.65
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

furan-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate
CID 18941370
N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-phenoxybutanamide
CID 70059729
N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 19933147
(2S)-2-amino-N-(furan-2-ylmethyl)-N-methyl-3-phenylpropanamide;hydrochloride
CID 119958302
2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 18941282
benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 18941184
benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941303
tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate
CID 54324420
3-(furan-2-ylmethylsulfanyl)-4-phenylbutan-1-amine
CID 175169618
9H-fluoren-1-ylmethyl N-[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 70059068
N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide
CID 18941306
3-amino-1,4-diphenylbutan-2-one
CID 20792391

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one?
The IUPAC name of (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one (CID 15287873) is (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one.
What is the SMILES notation for (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one?
The canonical SMILES for (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one is N[C@@H](Cc1ccccc1)C(=O)CSCc1ccco1.
What is the InChIKey of (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one?
The InChIKey is LYZJELZSZSLVAD-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17NO2S/c16-14(9-12-5-2-1-3-6-12)15(17)11-19-10-13-7-4-8-18-13/h1-8,14H,9-11,16H2/t14-/m0/s1.
What are the key properties of (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one?
(3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one has a molecular weight of 275.37 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-(furan-2-ylmethylsulfanyl)-4-phenylbutan-2-one is sourced from PubChem (CID 15287873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).