2-methyl-5-[(5-methyl-4-propylthiophene-2-carbonyl)amino]pentanoic acid

C15H23NO3S — CID 104682696

IUPAC2-methyl-5-[(5-methyl-4-propylthiophene-2-carbonyl)amino]pentanoic acid
SMILESCCCc1cc(C(=O)NCCCC(C)C(=O)O)sc1C
InChIInChI=1S/C15H23NO3S/c1-4-6-12-9-13(20-11(12)3)14(17)16-8-5-7-10(2)15(18)19/h9-10H,4-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyOWMWLBCGXHFQHO-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.24
Rot. Bonds8

About 2-methyl-5-[(5-methyl-4-propylthiophene-2-carbonyl)amino]pentanoic acid

2-methyl-5-[(5-methyl-4-propylthiophene-2-carbonyl)amino]pentanoic acid (PubChem CID 104682696) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-methyl-5-[(5-methyl-4-propylthiophene-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[(5-methyl-4-propylthiophene-2-carbonyl)amino]pentanoic acid
PubChem CID104682696
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name2-methyl-5-[(5-methyl-4-propylthiophene-2-carbonyl)amino]pentanoic acid
SMILESCCCc1cc(C(=O)NCCCC(C)C(=O)O)sc1C
InChIInChI=1S/C15H23NO3S/c1-4-6-12-9-13(20-11(12)3)14(17)16-8-5-7-10(2)15(18)19/h9-10H,4-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyOWMWLBCGXHFQHO-UHFFFAOYSA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(5-methyl-4-propylthiophene-2-carbonyl)amino]pentanoic acid?
The IUPAC name of 2-methyl-5-[(5-methyl-4-propylthiophene-2-carbonyl)amino]pentanoic acid (CID 104682696) is 2-methyl-5-[(5-methyl-4-propylthiophene-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[(5-methyl-4-propylthiophene-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[(5-methyl-4-propylthiophene-2-carbonyl)amino]pentanoic acid is CCCc1cc(C(=O)NCCCC(C)C(=O)O)sc1C.
What is the InChIKey of 2-methyl-5-[(5-methyl-4-propylthiophene-2-carbonyl)amino]pentanoic acid?
The InChIKey is OWMWLBCGXHFQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-4-6-12-9-13(20-11(12)3)14(17)16-8-5-7-10(2)15(18)19/h9-10H,4-8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-5-[(5-methyl-4-propylthiophene-2-carbonyl)amino]pentanoic acid?
2-methyl-5-[(5-methyl-4-propylthiophene-2-carbonyl)amino]pentanoic acid has a molecular weight of 297.42 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(5-methyl-4-propylthiophene-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 104682696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).