3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid

C11H16N2O3S — CID 61197737

IUPAC3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C11H16N2O3S/c1-8(5-10(14)15)12-11(16)13(2)6-9-3-4-17-7-9/h3-4,7-8H,5-6H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyYJUMNLLFBZRTQS-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.75
Rot. Bonds5

About 3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid

3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 61197737) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID61197737
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C11H16N2O3S/c1-8(5-10(14)15)12-11(16)13(2)6-9-3-4-17-7-9/h3-4,7-8H,5-6H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyYJUMNLLFBZRTQS-UHFFFAOYSA-N
XLogP1.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-propan-2-yl-1-(thiophen-3-ylmethyl)urea
CID 53016506
3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid
CID 55157709
(2R)-4-hydroxy-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 107826201
(2R)-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566204
3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 103158614
2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466825
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 43528496
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61196988
2-cyclohexyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]acetic acid
CID 61197550
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 61341427
1-[(3R)-3-hydroxybutyl]-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 97324984
2-[methyl-[methyl(thiophen-3-ylmethyl)carbamoyl]amino]acetic acid
CID 43528522

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid (CID 61197737) is 3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)N(C)Cc1ccsc1.
What is the InChIKey of 3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is YJUMNLLFBZRTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-8(5-10(14)15)12-11(16)13(2)6-9-3-4-17-7-9/h3-4,7-8H,5-6H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid?
3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 61197737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).