3-methyl-2-(thiophene-2-carbonylamino)butanoate

C10H12NO3S- — CID 4067887

IUPAC3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)[O-]
InChIInChI=1S/C10H13NO3S/c1-6(2)8(10(13)14)11-9(12)7-4-3-5-15-7/h3-6,8H,1-2H3,(H,11,12)(H,13,14)/p-1
InChIKeyRXZNSDOUKYEHDZ-UHFFFAOYSA-M
MW226.28 g/mol
LogP0.25
Rot. Bonds4

About 3-methyl-2-(thiophene-2-carbonylamino)butanoate

3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 4067887) has the molecular formula C10H12NO3S- and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Name3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID4067887
Molecular FormulaC10H12NO3S-
Molecular Weight226.28 g/mol
Exact Mass226.05
IUPAC Name3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)[O-]
InChIInChI=1S/C10H13NO3S/c1-6(2)8(10(13)14)11-9(12)7-4-3-5-15-7/h3-6,8H,1-2H3,(H,11,12)(H,13,14)/p-1
InChIKeyRXZNSDOUKYEHDZ-UHFFFAOYSA-M
XLogP0.25
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 45354563
N-[1-(2-aminoethylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119384385
methyl 2-(thiophene-2-carbonylamino)propanoate
CID 531387
N-[(2R)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 39964677
N-[3-methyl-1-[4-(2-methylpropanoylamino)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46669254
(2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid
CID 61137613
butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853729
methyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate
CID 43409419
N-[(2R)-1-amino-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 130174839
N-[1-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 47798414
N-[3-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
CID 86926544
N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119432694

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of 3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 4067887) is 3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for 3-methyl-2-(thiophene-2-carbonylamino)butanoate is CC(C)C(NC(=O)c1cccs1)C(=O)[O-].
What is the InChIKey of 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is RXZNSDOUKYEHDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13NO3S/c1-6(2)8(10(13)14)11-9(12)7-4-3-5-15-7/h3-6,8H,1-2H3,(H,11,12)(H,13,14)/p-1.
What are the key properties of 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 226.28 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 4067887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).