3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid

C9H17NO4S — CID 43648891

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-7(9(11)12)5-10(2)8-3-4-15(13,14)6-8/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyKQCHIPSIUJMONJ-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.17
Rot. Bonds4

About 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid

3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid (PubChem CID 43648891) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
PubChem CID43648891
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-7(9(11)12)5-10(2)8-3-4-15(13,14)6-8/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyKQCHIPSIUJMONJ-UHFFFAOYSA-N
XLogP-0.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 20985922
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62617631
1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol
CID 115474959
(3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine
CID 129429996
3-[(4-aminocyclohexyl)-methylamino]-2-methylpropanoic acid
CID 79121669
2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid
CID 20986140
2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
CID 22680620
2-methyl-3-[methyl-[4-(methylamino)cyclohexyl]amino]propanoic acid
CID 79110399
3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid
CID 84779133
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol
CID 82216532

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid (CID 43648891) is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid is CC(CN(C)C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid?
The InChIKey is KQCHIPSIUJMONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7(9(11)12)5-10(2)8-3-4-15(13,14)6-8/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid?
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid has a molecular weight of 235.30 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 43648891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).