2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid

C11H20N2O5S2 — CID 61205415

IUPAC2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H20N2O5S2/c1-13(8-4-6-20(17,18)7-8)11(16)12-9(10(14)15)3-5-19-2/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyOXRDQEPTNSNBCW-UHFFFAOYSA-N
MW324.42 g/mol
LogP0.02
Rot. Bonds6

About 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 61205415) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID61205415
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H20N2O5S2/c1-13(8-4-6-20(17,18)7-8)11(16)12-9(10(14)15)3-5-19-2/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyOXRDQEPTNSNBCW-UHFFFAOYSA-N
XLogP0.02
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 61228929
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]pentanoic acid
CID 61203915
(2R)-2-[[cyclopropyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909881
(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909826
2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 82742681
(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61153148
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid
CID 7175724
(2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910234
2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 102633310
3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid
CID 136541759
(2R)-2-[[cyclohexyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909830
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 61205415) is 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is OXRDQEPTNSNBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c1-13(8-4-6-20(17,18)7-8)11(16)12-9(10(14)15)3-5-19-2/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 324.42 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61205415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).