3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid

C11H20N2O5S — CID 113308333

IUPAC3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)NCC1CCCS1(=O)=O)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-11(2,9(14)15)7-13-10(16)12-6-8-4-3-5-19(8,17)18/h8H,3-7H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyNPJGDSRLIVZECZ-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.03
Rot. Bonds5

About 3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid

3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid (PubChem CID 113308333) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
PubChem CID113308333
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)NCC1CCCS1(=O)=O)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-11(2,9(14)15)7-13-10(16)12-6-8-4-3-5-19(8,17)18/h8H,3-7H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyNPJGDSRLIVZECZ-UHFFFAOYSA-N
XLogP-0.03
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027617
2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid
CID 117235113
1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea
CID 97027573
2,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
CID 115428664
(2R)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,3-dimethylbutanamide
CID 103930251
1-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 81043035
1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea
CID 97080784
(2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 81040273
2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid
CID 113308220
N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide
CID 81046326
ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
CID 81046471
3-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 81411163

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid (CID 113308333) is 3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)NCC1CCCS1(=O)=O)C(=O)O.
What is the InChIKey of 3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is NPJGDSRLIVZECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-11(2,9(14)15)7-13-10(16)12-6-8-4-3-5-19(8,17)18/h8H,3-7H2,1-2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid?
3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 292.36 g/mol, XLogP of -0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 113308333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).