2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid

C13H24N2O5S — CID 115431075

IUPAC2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)NC1(C)CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C13H24N2O5S/c1-4-13(5-2,10(16)17)8-14-11(18)15-12(3)6-7-21(19,20)9-12/h4-9H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyIPGQJRGBWJQARU-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.75
Rot. Bonds6

About 2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid

2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid (PubChem CID 115431075) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid
PubChem CID115431075
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)NC1(C)CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C13H24N2O5S/c1-4-13(5-2,10(16)17)8-14-11(18)15-12(3)6-7-21(19,20)9-12/h4-9H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyIPGQJRGBWJQARU-UHFFFAOYSA-N
XLogP0.75
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid with MolForge

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Related Compounds

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea
CID 3436222
2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid
CID 104686537
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
1-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxamide
CID 65464423
2-[[(1-aminocyclobutanecarbonyl)amino]methyl]-2-ethylbutanoic acid
CID 113308644
3,3,3-trifluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 146124342
2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 113308770
(2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 114005558
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide
CID 107027169
5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60940763
1-cyclopentyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 113257455

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid (CID 115431075) is 2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid is CCC(CC)(CNC(=O)NC1(C)CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid?
The InChIKey is IPGQJRGBWJQARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-4-13(5-2,10(16)17)8-14-11(18)15-12(3)6-7-21(19,20)9-12/h4-9H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid?
2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid has a molecular weight of 320.41 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 115431075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).