2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

C11H20N2O4S — CID 82742681

IUPAC2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N(C)C1CCOC1)C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-13(8-3-5-17-7-8)11(16)12-9(10(14)15)4-6-18-2/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyCTVOZNYBCWRTAH-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.62
Rot. Bonds6

About 2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 82742681) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID82742681
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N(C)C1CCOC1)C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-13(8-3-5-17-7-8)11(16)12-9(10(14)15)4-6-18-2/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyCTVOZNYBCWRTAH-UHFFFAOYSA-N
XLogP0.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[cyclopropyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909881
(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909826
3-methoxy-2-[[methyl(oxolan-3-yl)carbamoyl]amino]propanoic acid
CID 82742368
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61205415
(2S)-2-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 63706568
(2R)-5-amino-2-[[methyl(oxan-4-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 107830602
2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 102633310
(2R)-5-methoxy-2-[[methyl(oxan-4-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 107826352
(2S)-3-methyl-2-[[methyl(oxolan-3-yl)carbamoyl]amino]butanoic acid
CID 82742598
3-ethyl-1-methyl-1-(oxolan-3-yl)urea
CID 115616986
(2R)-2-[[cyclohexyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909830
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 82742681) is 2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)N(C)C1CCOC1)C(=O)O.
What is the InChIKey of 2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CTVOZNYBCWRTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-13(8-3-5-17-7-8)11(16)12-9(10(14)15)4-6-18-2/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 276.36 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 82742681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).