7-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]heptanoic acid

C15H23NO3S — CID 119227273

IUPAC7-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]heptanoic acid
SMILESCC(C)(C(=O)NCCCCCCC(=O)O)c1cccs1
InChIInChI=1S/C15H23NO3S/c1-15(2,12-8-7-11-20-12)14(19)16-10-6-4-3-5-9-13(17)18/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyHPQIAPMYMPJZRD-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.18
Rot. Bonds9

About 7-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]heptanoic acid

7-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]heptanoic acid (PubChem CID 119227273) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 7-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]heptanoic acid
PubChem CID119227273
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name7-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]heptanoic acid
SMILESCC(C)(C(=O)NCCCCCCC(=O)O)c1cccs1
InChIInChI=1S/C15H23NO3S/c1-15(2,12-8-7-11-20-12)14(19)16-10-6-4-3-5-9-13(17)18/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyHPQIAPMYMPJZRD-UHFFFAOYSA-N
XLogP3.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
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

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]pentanoic acid
CID 119234391
N-(3-methoxypropyl)-2-methyl-2-thiophen-2-ylpropanamide
CID 110698390
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid
CID 119249396
N-(2-hydroxy-2-phenylpropyl)-2-methyl-2-thiophen-2-ylpropanamide
CID 111825074
3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid
CID 119252211
6-[[2-(2-methoxyphenyl)-2-methylpropanoyl]amino]hexanoic acid
CID 119352357
N-(2-ethyl-2-hydroxybutyl)-2-methyl-2-thiophen-2-ylpropanamide
CID 111485911
N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-2-thiophen-2-ylpropanamide
CID 71972444
7-[(2-methoxy-2-phenylpropanoyl)amino]heptanoic acid
CID 119227666
5-(3-thiophen-2-ylpropanoylamino)pentanoic acid
CID 62031946
2-methyl-2-thiophen-2-ylpropanoic acid;hydrochloride
CID 67842906
6-[(1-thiophen-2-ylcyclohexanecarbonyl)amino]hexanoic acid
CID 119220064

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]heptanoic acid?
The IUPAC name of 7-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]heptanoic acid (CID 119227273) is 7-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]heptanoic acid?
The canonical SMILES for 7-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]heptanoic acid is CC(C)(C(=O)NCCCCCCC(=O)O)c1cccs1.
What is the InChIKey of 7-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]heptanoic acid?
The InChIKey is HPQIAPMYMPJZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-15(2,12-8-7-11-20-12)14(19)16-10-6-4-3-5-9-13(17)18/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 7-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]heptanoic acid?
7-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]heptanoic acid has a molecular weight of 297.42 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]heptanoic acid is sourced from PubChem (CID 119227273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).