4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid

C9H15NO3S — CID 43296387

IUPAC4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid
SMILESCN(C(=O)CCC(=O)O)C1CCSC1
InChIInChI=1S/C9H15NO3S/c1-10(7-4-5-14-6-7)8(11)2-3-9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyUJZYNBKEJQSWRY-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.82
Rot. Bonds4

About 4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid

4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid (PubChem CID 43296387) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid
PubChem CID43296387
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid
SMILESCN(C(=O)CCC(=O)O)C1CCSC1
InChIInChI=1S/C9H15NO3S/c1-10(7-4-5-14-6-7)8(11)2-3-9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyUJZYNBKEJQSWRY-UHFFFAOYSA-N
XLogP0.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(3-Butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
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2-(3-Ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 59121438
2-(3-Butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562601
2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 125475773
2-(4-Oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 132517772
(2,4-Dioxo-3-propyl-1,3-thiazolidin-5-YL)acetic acid
CID 2793671
2-Acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid
CID 22639894
2-(4,7-Dimethyl-3-oxo-1,4-thiazepan-2-yl)acetic acid
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4-Oxo-4-thiomorpholin-4-ylbutanoic acid
CID 28786825
3-(2,5-Dioxo-1-propylpyrrolidin-3-yl)sulfanylpropanoic acid
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3-(2,5-Dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638371

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid (CID 43296387) is 4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid is CN(C(=O)CCC(=O)O)C1CCSC1.
What is the InChIKey of 4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid?
The InChIKey is UJZYNBKEJQSWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-10(7-4-5-14-6-7)8(11)2-3-9(12)13/h7H,2-6H2,1H3,(H,12,13).
What are the key properties of 4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid?
4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid has a molecular weight of 217.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(thiolan-3-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 43296387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).