1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid

C17H22N2O4S — CID 119355001

IUPAC1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C17H22N2O4S/c1-11(2)18-15(20)10-24-14-6-4-3-5-13(14)16(21)19-8-7-12(9-19)17(22)23/h3-6,11-12H,7-10H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyRBMXFFFEPOYKKA-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.85
Rot. Bonds6

About 1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid

1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119355001) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid
PubChem CID119355001
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C17H22N2O4S/c1-11(2)18-15(20)10-24-14-6-4-3-5-13(14)16(21)19-8-7-12(9-19)17(22)23/h3-6,11-12H,7-10H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyRBMXFFFEPOYKKA-UHFFFAOYSA-N
XLogP1.85
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 7779316
2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119483769
2-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119593229
2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide
CID 119622094
2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 120655618
N-propan-2-yl-2-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide
CID 7974875
1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353894
N-cyclopropyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9165626
2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55460390
2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide
CID 86860207
(3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 119113694
1-[2-(propan-2-ylamino)benzoyl]piperidine-3-carboxylic acid
CID 171389822

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid (CID 119355001) is 1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid is CC(C)NC(=O)CSc1ccccc1C(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RBMXFFFEPOYKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-11(2)18-15(20)10-24-14-6-4-3-5-13(14)16(21)19-8-7-12(9-19)17(22)23/h3-6,11-12H,7-10H2,1-2H3,(H,18,20)(H,22,23).
What are the key properties of 1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid?
1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 350.44 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119355001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).