2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid

C12H21NO5S — CID 43649140

IUPAC2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)CC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C12H21NO5S/c1-12(2,3)10(11(15)16)13-9(14)6-8-4-5-19(17,18)7-8/h8,10H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyDMCMZPNGNFEHCO-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.43
Rot. Bonds4

About 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid

2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 43649140) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid
PubChem CID43649140
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)CC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C12H21NO5S/c1-12(2,3)10(11(15)16)13-9(14)6-8-4-5-19(17,18)7-8/h8,10H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyDMCMZPNGNFEHCO-UHFFFAOYSA-N
XLogP0.43
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoic acid
CID 43467501
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylacetamide
CID 171049196
(2R)-2-[(2-cyclobutylacetyl)amino]-3,3-dimethylbutanoic acid
CID 103162147
(2R)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoic acid
CID 104928854
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 21179606
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 21179604
2-(1,1-dioxothiolan-3-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide
CID 79252269
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 43649111
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-2-methylpropanoic acid
CID 61263031
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid
CID 62479316
(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61153148
2-(1,1-dioxothiolan-3-yl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103920095

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid (CID 43649140) is 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)CC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is DMCMZPNGNFEHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-12(2,3)10(11(15)16)13-9(14)6-8-4-5-19(17,18)7-8/h8,10H,4-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid?
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 291.37 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43649140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).