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

C16H24N2O4S — CID 82033455

IUPAC2-[[2-(2-ethylbutanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid
SMILESCCC(CC)C(=O)Nc1sc(C)cc1C(=O)NC(CC)C(=O)O
InChIInChI=1S/C16H24N2O4S/c1-5-10(6-2)13(19)18-15-11(8-9(4)23-15)14(20)17-12(7-3)16(21)22/h8,10,12H,5-7H2,1-4H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyTXACADLBKJECKQ-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.02
Rot. Bonds8

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

2-[[2-(2-ethylbutanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid (PubChem CID 82033455) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[[2-(2-ethylbutanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(2-ethylbutanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid
PubChem CID82033455
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name2-[[2-(2-ethylbutanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid
SMILESCCC(CC)C(=O)Nc1sc(C)cc1C(=O)NC(CC)C(=O)O
InChIInChI=1S/C16H24N2O4S/c1-5-10(6-2)13(19)18-15-11(8-9(4)23-15)14(20)17-12(7-3)16(21)22/h8,10,12H,5-7H2,1-4H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyTXACADLBKJECKQ-UHFFFAOYSA-N
XLogP3.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid
CID 82033430
3-methyl-2-[[5-methyl-2-(2-methylpropanoylamino)thiophene-3-carbonyl]amino]butanoic acid
CID 82033439
3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid
CID 82033414
2-[(4-ethylbenzoyl)amino]-5-methylthiophene-3-carboxylic acid
CID 63615644
N-(2-aminoethyl)-5-methyl-2-(propanoylamino)thiophene-3-carboxamide
CID 39162635
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 79981900
(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 79981541
ethyl 5-ethyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 43404037
ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate
CID 63617193
5-methyl-2-(2-phenoxypropanoylamino)thiophene-3-carboxylic acid
CID 63616153
2-(carbamoylamino)-5-methylthiophene-3-carboxylic acid
CID 63617341
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-(2-ethylbutanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(2-ethylbutanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid (CID 82033455) is 2-[[2-(2-ethylbutanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(2-ethylbutanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(2-ethylbutanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid is CCC(CC)C(=O)Nc1sc(C)cc1C(=O)NC(CC)C(=O)O.
What is the InChIKey of 2-[[2-(2-ethylbutanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid?
The InChIKey is TXACADLBKJECKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-5-10(6-2)13(19)18-15-11(8-9(4)23-15)14(20)17-12(7-3)16(21)22/h8,10,12H,5-7H2,1-4H3,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 2-[[2-(2-ethylbutanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid?
2-[[2-(2-ethylbutanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid has a molecular weight of 340.45 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethylbutanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 82033455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).