2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid

C14H20N2O4S — CID 82033430

IUPAC2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid
SMILESCCCC(=O)Nc1sc(C)cc1C(=O)NC(CC)C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-4-6-11(17)16-13-9(7-8(3)21-13)12(18)15-10(5-2)14(19)20/h7,10H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyXNJPXGRDRYIAAZ-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.39
Rot. Bonds7

About 2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid

2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid (PubChem CID 82033430) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid
PubChem CID82033430
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid
SMILESCCCC(=O)Nc1sc(C)cc1C(=O)NC(CC)C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-4-6-11(17)16-13-9(7-8(3)21-13)12(18)15-10(5-2)14(19)20/h7,10H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyXNJPXGRDRYIAAZ-UHFFFAOYSA-N
XLogP2.39
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-ethylbutanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid
CID 82033455
2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid
CID 63615671
3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid
CID 82033414
2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid
CID 24859424
N-(2-aminoethyl)-5-methyl-2-(propanoylamino)thiophene-3-carboxamide
CID 39162635
6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid
CID 39186888
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 831651
3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid
CID 82033439
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
2-(3-cyclopentylpropanoylamino)-5-methylthiophene-3-carboxylic acid
CID 63614356
6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid
CID 63618723
5-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 63616317

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid (CID 82033430) is 2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid is CCCC(=O)Nc1sc(C)cc1C(=O)NC(CC)C(=O)O.
What is the InChIKey of 2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid?
The InChIKey is XNJPXGRDRYIAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-4-6-11(17)16-13-9(7-8(3)21-13)12(18)15-10(5-2)14(19)20/h7,10H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid?
2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 82033430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).