3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid

C16H25NO4S — CID 82309915

IUPAC3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid
SMILESCCCCCN(CCC(=O)O)c1sc(C)c(C)c1C(=O)OC
InChIInChI=1S/C16H25NO4S/c1-5-6-7-9-17(10-8-13(18)19)15-14(16(20)21-4)11(2)12(3)22-15/h5-10H2,1-4H3,(H,18,19)
InChIKeySETNFEXLATXFKP-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.62
Rot. Bonds9

About 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid

3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid (PubChem CID 82309915) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid
PubChem CID82309915
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid
SMILESCCCCCN(CCC(=O)O)c1sc(C)c(C)c1C(=O)OC
InChIInChI=1S/C16H25NO4S/c1-5-6-7-9-17(10-8-13(18)19)15-14(16(20)21-4)11(2)12(3)22-15/h5-10H2,1-4H3,(H,18,19)
InChIKeySETNFEXLATXFKP-UHFFFAOYSA-N
XLogP3.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid
CID 95507337
3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-ethylamino]propanoic acid
CID 82310054
3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-prop-2-enylamino]propanoic acid
CID 95507547
3-[butyl-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]propanoic acid
CID 82309886
3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid
CID 82309905
methyl 3-[ethyl(pentyl)amino]-5,6-dimethylpyridazine-4-carboxylate
CID 176694239
3-(N-heptyl-2,6-dimethylanilino)propanoic acid
CID 82319047
3-(2-methoxy-N-pentylanilino)propanoic acid
CID 82318150
methyl 2-amino-5-hexyl-4-methylthiophene-3-carboxylate
CID 29006766
3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid
CID 82310273
methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate
CID 45097998
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid?
The IUPAC name of 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid (CID 82309915) is 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid.
What is the SMILES notation for 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid?
The canonical SMILES for 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid is CCCCCN(CCC(=O)O)c1sc(C)c(C)c1C(=O)OC.
What is the InChIKey of 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid?
The InChIKey is SETNFEXLATXFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-5-6-7-9-17(10-8-13(18)19)15-14(16(20)21-4)11(2)12(3)22-15/h5-10H2,1-4H3,(H,18,19).
What are the key properties of 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid?
3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid has a molecular weight of 327.45 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid is sourced from PubChem (CID 82309915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).