N-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide

C20H24N2O2S — CID 561919

IUPACN-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide
SMILESCCCC(=O)NC(CSCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H24N2O2S/c1-2-9-19(23)22-18(15-25-14-16-10-5-3-6-11-16)20(24)21-17-12-7-4-8-13-17/h3-8,10-13,18H,2,9,14-15H2,1H3,(H,21,24)(H,22,23)
InChIKeyGKURQOMXXBRKAS-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.84
Rot. Bonds9

About N-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide

N-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide (PubChem CID 561919) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide.

Molecular Properties

Compound NameN-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide
PubChem CID561919
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide
SMILESCCCC(=O)NC(CSCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H24N2O2S/c1-2-9-19(23)22-18(15-25-14-16-10-5-3-6-11-16)20(24)21-17-12-7-4-8-13-17/h3-8,10-13,18H,2,9,14-15H2,1H3,(H,21,24)(H,22,23)
InChIKeyGKURQOMXXBRKAS-UHFFFAOYSA-N
XLogP3.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1S)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 91827710
ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 74424728
2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 20731911
2-benzylsulfanyl-N-phenylacetamide
CID 584914
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
CID 93252347
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
3-benzylsulfanyl-N-butan-2-ylpropanamide
CID 19916451
N-[(2R)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]pentanamide
CID 159234420
2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid
CID 3827036
(2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 22805618
ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate
CID 22827167

Frequently Asked Questions

What is the IUPAC name of N-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide?
The IUPAC name of N-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide (CID 561919) is N-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide.
What is the SMILES notation for N-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide?
The canonical SMILES for N-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide is CCCC(=O)NC(CSCc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of N-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide?
The InChIKey is GKURQOMXXBRKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-2-9-19(23)22-18(15-25-14-16-10-5-3-6-11-16)20(24)21-17-12-7-4-8-13-17/h3-8,10-13,18H,2,9,14-15H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide?
N-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide has a molecular weight of 356.49 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide is sourced from PubChem (CID 561919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).