2-methyl-4-[methyl(thiophen-2-yl)amino]-4-oxobutanoic acid

C10H13NO3S — CID 115164997

IUPAC2-methyl-4-[methyl(thiophen-2-yl)amino]-4-oxobutanoic acid
SMILESCC(CC(=O)N(C)c1cccs1)C(=O)O
InChIInChI=1S/C10H13NO3S/c1-7(10(13)14)6-8(12)11(2)9-4-3-5-15-9/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyHDEBFLXYUZDUDP-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.82
Rot. Bonds4

About 2-methyl-4-[methyl(thiophen-2-yl)amino]-4-oxobutanoic acid

2-methyl-4-[methyl(thiophen-2-yl)amino]-4-oxobutanoic acid (PubChem CID 115164997) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-methyl-4-[methyl(thiophen-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl(thiophen-2-yl)amino]-4-oxobutanoic acid
PubChem CID115164997
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-methyl-4-[methyl(thiophen-2-yl)amino]-4-oxobutanoic acid
SMILESCC(CC(=O)N(C)c1cccs1)C(=O)O
InChIInChI=1S/C10H13NO3S/c1-7(10(13)14)6-8(12)11(2)9-4-3-5-15-9/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyHDEBFLXYUZDUDP-UHFFFAOYSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid
CID 175014913
N-methyl-4-oxo-N-thiophen-2-ylpentanamide
CID 115176753
2-hydroxy-N-methyl-N-thiophen-2-ylpropanamide
CID 115140457
4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid
CID 115165040
1,3-dimethyl-1-thiophen-2-ylurea
CID 115168951
N-hydroxy-N-(1-thiophen-2-ylethyl)propanamide
CID 5061929
N,2-dimethyl-3-piperazin-1-yl-N-thiophen-2-ylpropanamide
CID 115189078
1-(hydroxymethyl)-N-methyl-N-thiophen-2-ylcyclobutane-1-carboxamide
CID 115183976
2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid
CID 64915553
(2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid
CID 154125284
2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850
[4-methyl-2-(2-methylpropyl)pentyl]-thiophen-2-ylcarbamic acid
CID 57122019

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(thiophen-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 2-methyl-4-[methyl(thiophen-2-yl)amino]-4-oxobutanoic acid (CID 115164997) is 2-methyl-4-[methyl(thiophen-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-methyl-4-[methyl(thiophen-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2-methyl-4-[methyl(thiophen-2-yl)amino]-4-oxobutanoic acid is CC(CC(=O)N(C)c1cccs1)C(=O)O.
What is the InChIKey of 2-methyl-4-[methyl(thiophen-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is HDEBFLXYUZDUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-7(10(13)14)6-8(12)11(2)9-4-3-5-15-9/h3-5,7H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-4-[methyl(thiophen-2-yl)amino]-4-oxobutanoic acid?
2-methyl-4-[methyl(thiophen-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(thiophen-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 115164997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).