3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid

C15H23N3O4S — CID 39182707

IUPAC3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid
SMILESCc1sc(NC(=O)CN(C)C)c(C(=O)N(C)CCC(=O)O)c1C
InChIInChI=1S/C15H23N3O4S/c1-9-10(2)23-14(16-11(19)8-17(3)4)13(9)15(22)18(5)7-6-12(20)21/h6-8H2,1-5H3,(H,16,19)(H,20,21)
InChIKeyWTJBJOXLIHUKKW-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.41
Rot. Bonds7

About 3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid

3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid (PubChem CID 39182707) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid
PubChem CID39182707
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid
SMILESCc1sc(NC(=O)CN(C)C)c(C(=O)N(C)CCC(=O)O)c1C
InChIInChI=1S/C15H23N3O4S/c1-9-10(2)23-14(16-11(19)8-17(3)4)13(9)15(22)18(5)7-6-12(20)21/h6-8H2,1-5H3,(H,16,19)(H,20,21)
InChIKeyWTJBJOXLIHUKKW-UHFFFAOYSA-N
XLogP1.41
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid with MolForge

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Related Compounds

2-[[2-[acetyl(methyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 43356725
2-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114662
4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid
CID 82033354
2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 28865616
2-[3-(diethylamino)propanoylamino]-4,5-dimethylthiophene-3-carboxamide
CID 18474073
4,5-dimethyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]thiophene-3-carboxylic acid
CID 63858985
2-[(2-methoxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 16777210
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114088
2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 43356752
4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid
CID 114873583
4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid
CID 43092358
4,5-dimethyl-2-(propanoylamino)thiophene-3-carboxamide
CID 675872

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid (CID 39182707) is 3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid is Cc1sc(NC(=O)CN(C)C)c(C(=O)N(C)CCC(=O)O)c1C.
What is the InChIKey of 3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid?
The InChIKey is WTJBJOXLIHUKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-9-10(2)23-14(16-11(19)8-17(3)4)13(9)15(22)18(5)7-6-12(20)21/h6-8H2,1-5H3,(H,16,19)(H,20,21).
What are the key properties of 3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid?
3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid has a molecular weight of 341.43 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 39182707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).