3-[hexyl-(2-thiophen-2-ylacetyl)amino]propanoic acid

C15H23NO3S — CID 82325058

IUPAC3-[hexyl-(2-thiophen-2-ylacetyl)amino]propanoic acid
SMILESCCCCCCN(CCC(=O)O)C(=O)Cc1cccs1
InChIInChI=1S/C15H23NO3S/c1-2-3-4-5-9-16(10-8-15(18)19)14(17)12-13-7-6-11-20-13/h6-7,11H,2-5,8-10,12H2,1H3,(H,18,19)
InChIKeyAXNAKSBKSUPMIP-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.17
Rot. Bonds10

About 3-[hexyl-(2-thiophen-2-ylacetyl)amino]propanoic acid

3-[hexyl-(2-thiophen-2-ylacetyl)amino]propanoic acid (PubChem CID 82325058) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-[hexyl-(2-thiophen-2-ylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[hexyl-(2-thiophen-2-ylacetyl)amino]propanoic acid
PubChem CID82325058
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name3-[hexyl-(2-thiophen-2-ylacetyl)amino]propanoic acid
SMILESCCCCCCN(CCC(=O)O)C(=O)Cc1cccs1
InChIInChI=1S/C15H23NO3S/c1-2-3-4-5-9-16(10-8-15(18)19)14(17)12-13-7-6-11-20-13/h6-7,11H,2-5,8-10,12H2,1H3,(H,18,19)
InChIKeyAXNAKSBKSUPMIP-UHFFFAOYSA-N
XLogP3.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-N-butyl-2-thiophen-2-ylacetamide
CID 82103669
3-[pentyl-(2-phenylacetyl)amino]propanoic acid
CID 82325109
N-hexyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2-thiophen-2-ylacetamide
CID 5085333
2-[pentyl(thiophen-2-ylmethyl)amino]acetic acid
CID 175704817
N-ethyl-N-(2-hydroxyethyl)-2-thiophen-2-ylacetamide
CID 39243285
3-[ethyl(thiophen-2-ylmethylcarbamoyl)amino]propanoic acid
CID 61196356
N-heptyl-N-octylthiophene-2-carboxamide
CID 532904
2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid
CID 118113458
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-butyl-2-thiophen-2-ylacetamide
CID 42701018
3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid
CID 119208406
3-[butyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid
CID 82325163
N-butyl-2-chloro-N-(thiophen-2-ylmethyl)acetamide
CID 15063295

Frequently Asked Questions

What is the IUPAC name of 3-[hexyl-(2-thiophen-2-ylacetyl)amino]propanoic acid?
The IUPAC name of 3-[hexyl-(2-thiophen-2-ylacetyl)amino]propanoic acid (CID 82325058) is 3-[hexyl-(2-thiophen-2-ylacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[hexyl-(2-thiophen-2-ylacetyl)amino]propanoic acid?
The canonical SMILES for 3-[hexyl-(2-thiophen-2-ylacetyl)amino]propanoic acid is CCCCCCN(CCC(=O)O)C(=O)Cc1cccs1.
What is the InChIKey of 3-[hexyl-(2-thiophen-2-ylacetyl)amino]propanoic acid?
The InChIKey is AXNAKSBKSUPMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-2-3-4-5-9-16(10-8-15(18)19)14(17)12-13-7-6-11-20-13/h6-7,11H,2-5,8-10,12H2,1H3,(H,18,19).
What are the key properties of 3-[hexyl-(2-thiophen-2-ylacetyl)amino]propanoic acid?
3-[hexyl-(2-thiophen-2-ylacetyl)amino]propanoic acid has a molecular weight of 297.42 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hexyl-(2-thiophen-2-ylacetyl)amino]propanoic acid is sourced from PubChem (CID 82325058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).