2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid

C14H16N2O4S — CID 104569187

IUPAC2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C14H16N2O4S/c17-12(7-21-8-13(18)19)15-10-2-1-3-11(6-10)16-14(20)9-4-5-9/h1-3,6,9H,4-5,7-8H2,(H,15,17)(H,16,20)(H,18,19)
InChIKeyILHCYGPKAOVACJ-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.79
Rot. Bonds7

About 2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid

2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569187) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569187
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C14H16N2O4S/c17-12(7-21-8-13(18)19)15-10-2-1-3-11(6-10)16-14(20)9-4-5-9/h1-3,6,9H,4-5,7-8H2,(H,15,17)(H,16,20)(H,18,19)
InChIKeyILHCYGPKAOVACJ-UHFFFAOYSA-N
XLogP1.79
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(2-aminoacetyl)amino]phenyl]cyclopropanecarboxamide
CID 61251263
2-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241565
3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
CID 120613796
N-[3-(butanoylamino)phenyl]cyclopropanecarboxamide
CID 17187554
N-[3-[(2-cyclohexylacetyl)amino]phenyl]cyclopropanecarboxamide
CID 46570451
N-[3-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 54794417
N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]benzamide
CID 38325655
4-fluoro-N-[3-[(4-fluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide
CID 171577056
N-[3-(4-aminobutanoylamino)phenyl]cyclopropanecarboxamide;hydrochloride
CID 119282191
2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108646
N-[3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]phenyl]cyclopropanecarboxamide
CID 46666185
N-[3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide
CID 45365632

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid (CID 104569187) is 2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1cccc(NC(=O)C2CC2)c1.
What is the InChIKey of 2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is ILHCYGPKAOVACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-12(7-21-8-13(18)19)15-10-2-1-3-11(6-10)16-14(20)9-4-5-9/h1-3,6,9H,4-5,7-8H2,(H,15,17)(H,16,20)(H,18,19).
What are the key properties of 2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 308.36 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).