2,2-dimethyl-3-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid

C14H21NO3S — CID 81369148

IUPAC2,2-dimethyl-3-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid
SMILESCCCc1cc(C(=O)NCC(C)(C)C(=O)O)sc1C
InChIInChI=1S/C14H21NO3S/c1-5-6-10-7-11(19-9(10)2)12(16)15-8-14(3,4)13(17)18/h7H,5-6,8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyFQKOVAKJHUDUMI-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.85
Rot. Bonds6

About 2,2-dimethyl-3-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid

2,2-dimethyl-3-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid (PubChem CID 81369148) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid
PubChem CID81369148
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2,2-dimethyl-3-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid
SMILESCCCc1cc(C(=O)NCC(C)(C)C(=O)O)sc1C
InChIInChI=1S/C14H21NO3S/c1-5-6-10-7-11(19-9(10)2)12(16)15-8-14(3,4)13(17)18/h7H,5-6,8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyFQKOVAKJHUDUMI-UHFFFAOYSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81367795
N-(2-hydroxy-2-methylbutyl)-5-methyl-4-propylthiophene-2-carboxamide
CID 65114379
N-[(2R)-2-hydroxypropyl]-5-methyl-4-propylthiophene-2-carboxamide
CID 83031783
2-methyl-2-[methyl-(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid
CID 62818470
2-methyl-5-[(5-methyl-4-propylthiophene-2-carbonyl)amino]pentanoic acid
CID 104682696
6-[(5-methyl-4-propylthiophene-2-carbonyl)amino]hexanoic acid
CID 43238441
3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 115427108
N-(6-hydroxyhexyl)-5-methyl-4-propylthiophene-2-carboxamide
CID 103918925
N',N',5-trimethyl-4-propylthiophene-2-carbohydrazide
CID 9179994
(2R)-2-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid
CID 54991565
N-[1-(hydroxymethyl)cyclobutyl]-5-methyl-4-propylthiophene-2-carboxamide
CID 115878236
N-[1-(hydroxymethyl)cyclohexyl]-5-methyl-4-propylthiophene-2-carboxamide
CID 62519680

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid (CID 81369148) is 2,2-dimethyl-3-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid is CCCc1cc(C(=O)NCC(C)(C)C(=O)O)sc1C.
What is the InChIKey of 2,2-dimethyl-3-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is FQKOVAKJHUDUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-5-6-10-7-11(19-9(10)2)12(16)15-8-14(3,4)13(17)18/h7H,5-6,8H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2,2-dimethyl-3-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid?
2,2-dimethyl-3-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 81369148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).