3-(4-butyl-N-propanoylanilino)propanoic acid

C16H23NO3 — CID 82320587

IUPAC3-(4-butyl-N-propanoylanilino)propanoic acid
SMILESCCCCc1ccc(N(CCC(=O)O)C(=O)CC)cc1
InChIInChI=1S/C16H23NO3/c1-3-5-6-13-7-9-14(10-8-13)17(15(18)4-2)12-11-16(19)20/h7-10H,3-6,11-12H2,1-2H3,(H,19,20)
InChIKeyILBFJMOKCHPFDK-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.25
Rot. Bonds8

About 3-(4-butyl-N-propanoylanilino)propanoic acid

3-(4-butyl-N-propanoylanilino)propanoic acid (PubChem CID 82320587) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-(4-butyl-N-propanoylanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-butyl-N-propanoylanilino)propanoic acid
PubChem CID82320587
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-(4-butyl-N-propanoylanilino)propanoic acid
SMILESCCCCc1ccc(N(CCC(=O)O)C(=O)CC)cc1
InChIInChI=1S/C16H23NO3/c1-3-5-6-13-7-9-14(10-8-13)17(15(18)4-2)12-11-16(19)20/h7-10H,3-6,11-12H2,1-2H3,(H,19,20)
InChIKeyILBFJMOKCHPFDK-UHFFFAOYSA-N
XLogP3.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-ethyl-N-pentanoylanilino)propanoic acid
CID 82320880
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
N-phenyl-N-(3-phenylpropyl)propanamide
CID 178077722
3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 95532524
3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319541
3-(N-octanoylanilino)propanoic acid
CID 60831115
3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid
CID 82326079
3-(4-ethyl-N-(2-methoxyacetyl)anilino)propanoic acid
CID 82321773
2-(4-ethyl-N-propanoylanilino)acetic acid
CID 28766085
2-[N-(carboxymethyl)-4-decylanilino]acetic acid
CID 154356401
4-butylphenol;propanoic acid
CID 70308169
3-(3-methyl-N-propanoylanilino)propanoic acid
CID 28764164

Frequently Asked Questions

What is the IUPAC name of 3-(4-butyl-N-propanoylanilino)propanoic acid?
The IUPAC name of 3-(4-butyl-N-propanoylanilino)propanoic acid (CID 82320587) is 3-(4-butyl-N-propanoylanilino)propanoic acid.
What is the SMILES notation for 3-(4-butyl-N-propanoylanilino)propanoic acid?
The canonical SMILES for 3-(4-butyl-N-propanoylanilino)propanoic acid is CCCCc1ccc(N(CCC(=O)O)C(=O)CC)cc1.
What is the InChIKey of 3-(4-butyl-N-propanoylanilino)propanoic acid?
The InChIKey is ILBFJMOKCHPFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-5-6-13-7-9-14(10-8-13)17(15(18)4-2)12-11-16(19)20/h7-10H,3-6,11-12H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-butyl-N-propanoylanilino)propanoic acid?
3-(4-butyl-N-propanoylanilino)propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butyl-N-propanoylanilino)propanoic acid is sourced from PubChem (CID 82320587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).