2-(N-propanoylanilino)butanedioic acid

C13H15NO5 — CID 174719289

IUPAC2-(N-propanoylanilino)butanedioic acid
SMILESCCC(=O)N(c1ccccc1)C(CC(=O)O)C(=O)O
InChIInChI=1S/C13H15NO5/c1-2-11(15)14(9-6-4-3-5-7-9)10(13(18)19)8-12(16)17/h3-7,10H,2,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyXHQWHJNZYRTXCG-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.36
Rot. Bonds6

About 2-(N-propanoylanilino)butanedioic acid

2-(N-propanoylanilino)butanedioic acid (PubChem CID 174719289) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-(N-propanoylanilino)butanedioic acid.

Molecular Properties

Compound Name2-(N-propanoylanilino)butanedioic acid
PubChem CID174719289
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-(N-propanoylanilino)butanedioic acid
SMILESCCC(=O)N(c1ccccc1)C(CC(=O)O)C(=O)O
InChIInChI=1S/C13H15NO5/c1-2-11(15)14(9-6-4-3-5-7-9)10(13(18)19)8-12(16)17/h3-7,10H,2,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyXHQWHJNZYRTXCG-UHFFFAOYSA-N
XLogP1.36
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(N-propanoylanilino)butanoate
CID 95626471
2-[N-(1-diethoxysilylbutyl)anilino]butanedioic acid
CID 173464163
2-(N-methoxycarbonylanilino)butanoic acid
CID 70150820
N-[4-[methyl(2-phenylethyl)amino]butan-2-yl]-N-phenylpropanamide
CID 11724725
3-(N-methylanilino)butanoic acid
CID 72755664
N-phenyl-N-propanoylbenzamide
CID 13029157
2-[benzoyl(propanoyl)amino]-3-hydroxypropanoic acid
CID 70817401
N-phenylpropanehydrazide
CID 18522904
2-[N-(carboxymethyl)anilino]propanoic acid
CID 66721985
N-phenyl-N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]propanamide
CID 3060009
(2S)-2-(N-acetylanilino)propanoic acid
CID 821173
2-(2-bromo-N-methylanilino)butanedioic acid
CID 115144355

Frequently Asked Questions

What is the IUPAC name of 2-(N-propanoylanilino)butanedioic acid?
The IUPAC name of 2-(N-propanoylanilino)butanedioic acid (CID 174719289) is 2-(N-propanoylanilino)butanedioic acid.
What is the SMILES notation for 2-(N-propanoylanilino)butanedioic acid?
The canonical SMILES for 2-(N-propanoylanilino)butanedioic acid is CCC(=O)N(c1ccccc1)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(N-propanoylanilino)butanedioic acid?
The InChIKey is XHQWHJNZYRTXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-2-11(15)14(9-6-4-3-5-7-9)10(13(18)19)8-12(16)17/h3-7,10H,2,8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(N-propanoylanilino)butanedioic acid?
2-(N-propanoylanilino)butanedioic acid has a molecular weight of 265.26 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-propanoylanilino)butanedioic acid is sourced from PubChem (CID 174719289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).