3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid

C13H15NO4S — CID 66138071

IUPAC3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C13H15NO4S/c1-9(7-12(16)17)19-8-11(15)14-13(18)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,17)(H,14,15,18)
InChIKeyJOWBQSIWXWUNDA-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.54
Rot. Bonds6

About 3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid

3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid (PubChem CID 66138071) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid
PubChem CID66138071
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C13H15NO4S/c1-9(7-12(16)17)19-8-11(15)14-13(18)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,17)(H,14,15,18)
InChIKeyJOWBQSIWXWUNDA-UHFFFAOYSA-N
XLogP1.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
CID 66139273
N-(3,3-diphenylpropanoyl)benzamide
CID 101440172
3-(2-phenylethylsulfanyl)butanoic acid
CID 66137365
2-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
CID 66137037
N-(propan-2-ylcarbamoyl)benzamide
CID 2986554
4-benzamido-3-methylbutanoic acid
CID 81064617
4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
CID 107771216
methyl 3-benzamido-3-oxopropanoate
CID 11345054
O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate
CID 101207713
N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide
CID 66135920
(2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate
CID 7806485
N-[1-(propanoylamino)ethyl]benzamide
CID 123943700

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid?
The IUPAC name of 3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid (CID 66138071) is 3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid?
The canonical SMILES for 3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid is CC(CC(=O)O)SCC(=O)NC(=O)c1ccccc1.
What is the InChIKey of 3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid?
The InChIKey is JOWBQSIWXWUNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-9(7-12(16)17)19-8-11(15)14-13(18)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,17)(H,14,15,18).
What are the key properties of 3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid?
3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid is sourced from PubChem (CID 66138071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).