3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid

C14H19NO5S — CID 60884039

IUPAC3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C2CS(=O)(=O)CC2O)cc1
InChIInChI=1S/C14H19NO5S/c1-10-2-4-11(5-3-10)15(7-6-14(17)18)12-8-21(19,20)9-13(12)16/h2-5,12-13,16H,6-9H2,1H3,(H,17,18)
InChIKeyUZFSGHZMZKBSEF-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.43
Rot. Bonds5

About 3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid

3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid (PubChem CID 60884039) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid
PubChem CID60884039
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C2CS(=O)(=O)CC2O)cc1
InChIInChI=1S/C14H19NO5S/c1-10-2-4-11(5-3-10)15(7-6-14(17)18)12-8-21(19,20)9-13(12)16/h2-5,12-13,16H,6-9H2,1H3,(H,17,18)
InChIKeyUZFSGHZMZKBSEF-UHFFFAOYSA-N
XLogP0.43
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid
CID 65059645
3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid
CID 64728856
(3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol
CID 129365563
(3R,4S)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol
CID 129365562
3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid
CID 65059499
N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 21206442
4-(N-ethyl-3-methylanilino)-1,1-dioxothiolan-3-ol
CID 61104727
2-(N-cyclopropyl-4-methylanilino)acetic acid
CID 103439947
3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid
CID 79952933
2-(N-cyclobutyl-4-methylanilino)acetic acid
CID 65059457
3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid
CID 60838391
4-[2-hydroxyethyl(methyl)amino]-1,1-dioxothiolan-3-ol
CID 60665734

Frequently Asked Questions

What is the IUPAC name of 3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid?
The IUPAC name of 3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid (CID 60884039) is 3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid is Cc1ccc(N(CCC(=O)O)C2CS(=O)(=O)CC2O)cc1.
What is the InChIKey of 3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid?
The InChIKey is UZFSGHZMZKBSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-2-4-11(5-3-10)15(7-6-14(17)18)12-8-21(19,20)9-13(12)16/h2-5,12-13,16H,6-9H2,1H3,(H,17,18).
What are the key properties of 3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid?
3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid has a molecular weight of 313.38 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid is sourced from PubChem (CID 60884039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).