2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid

C14H17NO5S — CID 60830600

IUPAC2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H17NO5S/c1-10-2-4-12(5-3-10)15(8-13(16)17)14(18)11-6-7-21(19,20)9-11/h2-5,11H,6-9H2,1H3,(H,16,17)
InChIKeyAPYPAIBBZIMGGG-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.85
Rot. Bonds4

About 2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid

2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid (PubChem CID 60830600) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid
PubChem CID60830600
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H17NO5S/c1-10-2-4-12(5-3-10)15(8-13(16)17)14(18)11-6-7-21(19,20)9-11/h2-5,11H,6-9H2,1H3,(H,16,17)
InChIKeyAPYPAIBBZIMGGG-UHFFFAOYSA-N
XLogP0.85
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(cyclohex-3-ene-1-carbonyl)-4-methylanilino]acetic acid
CID 60832118
2-(4-methyl-N-(2-methylpiperidine-4-carbonyl)anilino)acetic acid
CID 106739630
2-(4-methyl-N-(5-methyloxolane-2-carbonyl)anilino)acetic acid
CID 81324454
(3R)-N-ethyl-N-(2-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 95150702
2-(4-methyl-N-[(2S)-piperidine-2-carbonyl]anilino)acetic acid
CID 104913597
2-[N-(cyclopropanecarbonyl)-4-fluoroanilino]acetic acid
CID 28765585
2-(N-[cyclopropyl(ethyl)carbamoyl]-4-methylanilino)acetic acid
CID 61194123
(3S)-N-[(1R)-1-cyclopropyl-2-(4-methylphenyl)ethyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide
CID 95777503
2-[4-chloro-N-(cycloheptanecarbonyl)anilino]acetic acid
CID 62586659
N-methyl-1,1-dioxo-N-[(4-phenylphenyl)methyl]thiolane-3-carboxamide
CID 134054105
2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
2-(N-cyclopropyl-4-methylanilino)acetic acid
CID 103439947

Frequently Asked Questions

What is the IUPAC name of 2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid?
The IUPAC name of 2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid (CID 60830600) is 2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid.
What is the SMILES notation for 2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid?
The canonical SMILES for 2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid is Cc1ccc(N(CC(=O)O)C(=O)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid?
The InChIKey is APYPAIBBZIMGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10-2-4-12(5-3-10)15(8-13(16)17)14(18)11-6-7-21(19,20)9-11/h2-5,11H,6-9H2,1H3,(H,16,17).
What are the key properties of 2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid?
2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid has a molecular weight of 311.36 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid is sourced from PubChem (CID 60830600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).