4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid

C13H20N2O3S2 — CID 79487537

IUPAC4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
SMILESCSCCC(NC(=O)N(C)CCc1cccs1)C(=O)O
InChIInChI=1S/C13H20N2O3S2/c1-15(7-5-10-4-3-8-20-10)13(18)14-11(12(16)17)6-9-19-2/h3-4,8,11H,5-7,9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyURTWEEAWPLOBOO-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.14
Rot. Bonds8

About 4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid

4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid (PubChem CID 79487537) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
PubChem CID79487537
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
SMILESCSCCC(NC(=O)N(C)CCc1cccs1)C(=O)O
InChIInChI=1S/C13H20N2O3S2/c1-15(7-5-10-4-3-8-20-10)13(18)14-11(12(16)17)6-9-19-2/h3-4,8,11H,5-7,9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyURTWEEAWPLOBOO-UHFFFAOYSA-N
XLogP2.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid with MolForge

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Related Compounds

(2R)-4-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 114005739
(2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 79487158
4-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]pentanoic acid
CID 79487438
(2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 79486957
(2R)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566203
(2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566202
(2R)-2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909907
(2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55002285
(2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909990
(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104869341
(2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909999
(2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61422523

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid (CID 79487537) is 4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid is CSCCC(NC(=O)N(C)CCc1cccs1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid?
The InChIKey is URTWEEAWPLOBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-15(7-5-10-4-3-8-20-10)13(18)14-11(12(16)17)6-9-19-2/h3-4,8,11H,5-7,9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid?
4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid has a molecular weight of 316.45 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 79487537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).