3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid

C14H17NO5S — CID 124556787

IUPAC3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H17NO5S/c16-13(12-5-7-21(19,20)9-12)15-6-4-10-2-1-3-11(8-10)14(17)18/h1-3,8,12H,4-7,9H2,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKeyGMLXTBXWPIAMQU-GFCCVEGCSA-N
MW311.36 g/mol
LogP0.48
Rot. Bonds5

About 3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid

3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 124556787) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID124556787
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H17NO5S/c16-13(12-5-7-21(19,20)9-12)15-6-4-10-2-1-3-11(8-10)14(17)18/h1-3,8,12H,4-7,9H2,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKeyGMLXTBXWPIAMQU-GFCCVEGCSA-N
XLogP0.48
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157335
3-[2-(cyclohexanecarbonylamino)ethyl]benzoic acid
CID 63795104
3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid
CID 63795982
3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid
CID 129379154
3-[2-(oxane-3-carbonylamino)ethyl]benzoic acid
CID 63794571
3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055261
3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid
CID 129468722
3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid
CID 63795107
N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18156664
3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid
CID 124591584
3-[2-[[(3S)-1-cyclopentyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid
CID 125149425
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid (CID 124556787) is 3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid is O=C(O)c1cccc(CCNC(=O)[C@@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is GMLXTBXWPIAMQU-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-13(12-5-7-21(19,20)9-12)15-6-4-10-2-1-3-11(8-10)14(17)18/h1-3,8,12H,4-7,9H2,(H,15,16)(H,17,18)/t12-/m1/s1.
What are the key properties of 3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid?
3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 311.36 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 124556787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).