3-(N-heptanoyl-2-methylanilino)propanoic acid

C17H25NO3 — CID 60832644

IUPAC3-(N-heptanoyl-2-methylanilino)propanoic acid
SMILESCCCCCCC(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C17H25NO3/c1-3-4-5-6-11-16(19)18(13-12-17(20)21)15-10-8-7-9-14(15)2/h7-10H,3-6,11-13H2,1-2H3,(H,20,21)
InChIKeyRYCGWMVFMKKBHU-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.77
Rot. Bonds9

About 3-(N-heptanoyl-2-methylanilino)propanoic acid

3-(N-heptanoyl-2-methylanilino)propanoic acid (PubChem CID 60832644) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(N-heptanoyl-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-heptanoyl-2-methylanilino)propanoic acid
PubChem CID60832644
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-(N-heptanoyl-2-methylanilino)propanoic acid
SMILESCCCCCCC(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C17H25NO3/c1-3-4-5-6-11-16(19)18(13-12-17(20)21)15-10-8-7-9-14(15)2/h7-10H,3-6,11-13H2,1-2H3,(H,20,21)
InChIKeyRYCGWMVFMKKBHU-UHFFFAOYSA-N
XLogP3.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(N-dodecanoyl-2-methylanilino)ethyl]-N-(2-methylphenyl)dodecanamide
CID 4038839
3-(N-octanoylanilino)propanoic acid
CID 60831115
3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid
CID 60832820
3-[N-(3-methoxypropanoyl)-2-methylanilino]propanoic acid
CID 62590215
hexanoic acid;methyl-(2-methylphenyl)carbamic acid
CID 174982557
cobalt;octanoic acid;1,2-xylene
CID 175075701
3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid
CID 61188137
7-(N,2-dimethylanilino)-7-oxoheptanoic acid
CID 59823939
3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid
CID 28764123
3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid
CID 60831636
3-[[2-(N-ethyl-2-methylanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987713
3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
CID 79023548

Frequently Asked Questions

What is the IUPAC name of 3-(N-heptanoyl-2-methylanilino)propanoic acid?
The IUPAC name of 3-(N-heptanoyl-2-methylanilino)propanoic acid (CID 60832644) is 3-(N-heptanoyl-2-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-heptanoyl-2-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-heptanoyl-2-methylanilino)propanoic acid is CCCCCCC(=O)N(CCC(=O)O)c1ccccc1C.
What is the InChIKey of 3-(N-heptanoyl-2-methylanilino)propanoic acid?
The InChIKey is RYCGWMVFMKKBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-4-5-6-11-16(19)18(13-12-17(20)21)15-10-8-7-9-14(15)2/h7-10H,3-6,11-13H2,1-2H3,(H,20,21).
What are the key properties of 3-(N-heptanoyl-2-methylanilino)propanoic acid?
3-(N-heptanoyl-2-methylanilino)propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-heptanoyl-2-methylanilino)propanoic acid is sourced from PubChem (CID 60832644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).