4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid

C14H19NO3S — CID 60709345

IUPAC4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid
SMILESCCC(CC)NC(=O)CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO3S/c1-3-11(4-2)15-13(16)9-19-12-7-5-10(6-8-12)14(17)18/h5-8,11H,3-4,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUIBIJQTVIXVZET-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.78
Rot. Bonds7

About 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid

4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid (PubChem CID 60709345) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid
PubChem CID60709345
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid
SMILESCCC(CC)NC(=O)CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO3S/c1-3-11(4-2)15-13(16)9-19-12-7-5-10(6-8-12)14(17)18/h5-8,11H,3-4,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUIBIJQTVIXVZET-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-aminophenyl)sulfanyl-N-pentan-3-ylacetamide
CID 54956909
2-(4-chlorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 43390409
N-(1-aminobutan-2-yl)-2-phenylsulfanylacetamide
CID 65193463
2-(4-bromophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 43390377
4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid
CID 43242280
N-butan-2-yl-2-(4-chlorophenyl)sulfanylacetamide
CID 3139102
N-[(2S)-butan-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 722549
2-(3-aminophenyl)sulfanyl-N-pentan-3-ylacetamide
CID 79134330
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pentan-3-ylacetamide
CID 7457789
4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfonylbenzoic acid
CID 60709127
4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
N-[(1S)-1-phenylpropyl]-2-phenylsulfanylacetamide
CID 94013315

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid?
The IUPAC name of 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid (CID 60709345) is 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid is CCC(CC)NC(=O)CSc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid?
The InChIKey is UIBIJQTVIXVZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-11(4-2)15-13(16)9-19-12-7-5-10(6-8-12)14(17)18/h5-8,11H,3-4,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid?
4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid is sourced from PubChem (CID 60709345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).