2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid

C15H23NO3S — CID 107474524

IUPAC2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCCc1ccsc1C(=O)NCC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C15H23NO3S/c1-5-10-6-7-20-12(10)13(17)16-9-11(14(18)19)8-15(2,3)4/h6-7,11H,5,8-9H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyPZJMVZSIRRKQRD-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.18
Rot. Bonds6

About 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid

2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107474524) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107474524
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCCc1ccsc1C(=O)NCC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C15H23NO3S/c1-5-10-6-7-20-12(10)13(17)16-9-11(14(18)19)8-15(2,3)4/h6-7,11H,5,8-9H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyPZJMVZSIRRKQRD-UHFFFAOYSA-N
XLogP3.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid (CID 107474524) is 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid is CCc1ccsc1C(=O)NCC(CC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is PZJMVZSIRRKQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-5-10-6-7-20-12(10)13(17)16-9-11(14(18)19)8-15(2,3)4/h6-7,11H,5,8-9H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 297.42 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107474524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).