2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid

C11H15NO3S — CID 115186004

IUPAC2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)NCc1sccc1C
InChIInChI=1S/C11H15NO3S/c1-3-8(11(14)15)10(13)12-6-9-7(2)4-5-16-9/h4-5,8H,3,6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyGRAJVWAWBWBGOC-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.78
Rot. Bonds5

About 2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid

2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid (PubChem CID 115186004) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid.

Molecular Properties

Compound Name2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid
PubChem CID115186004
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)NCc1sccc1C
InChIInChI=1S/C11H15NO3S/c1-3-8(11(14)15)10(13)12-6-9-7(2)4-5-16-9/h4-5,8H,3,6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyGRAJVWAWBWBGOC-UHFFFAOYSA-N
XLogP1.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 115588265
N-ethyl-2-[(3-methylthiophen-2-yl)methylamino]propanamide
CID 43400102
2-amino-2-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 106151252
5-amino-2-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide
CID 104685344
(2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
CID 113353255
N-[(3-methylthiophen-2-yl)methyl]-2-phenyl-2-phenylsulfanylacetamide
CID 46592818
2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 112725782
1,1-dimethyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 115579180
2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 115164366
(2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
CID 107828406
(2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide
CID 94207941
N-[(3-methylthiophen-2-yl)methyl]-2-pyrazol-1-ylpropanamide
CID 47163720

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid?
The IUPAC name of 2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid (CID 115186004) is 2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid.
What is the SMILES notation for 2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid?
The canonical SMILES for 2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid is CCC(C(=O)O)C(=O)NCc1sccc1C.
What is the InChIKey of 2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid?
The InChIKey is GRAJVWAWBWBGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-3-8(11(14)15)10(13)12-6-9-7(2)4-5-16-9/h4-5,8H,3,6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid?
2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid is sourced from PubChem (CID 115186004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).