3-[N-(2-acetamidopropanoyl)anilino]propanoic acid

C14H18N2O4 — CID 60830268

IUPAC3-[N-(2-acetamidopropanoyl)anilino]propanoic acid
SMILESCC(=O)NC(C)C(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H18N2O4/c1-10(15-11(2)17)14(20)16(9-8-13(18)19)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyZGXZKVFTOJDTSL-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.02
Rot. Bonds6

About 3-[N-(2-acetamidopropanoyl)anilino]propanoic acid

3-[N-(2-acetamidopropanoyl)anilino]propanoic acid (PubChem CID 60830268) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[N-(2-acetamidopropanoyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-acetamidopropanoyl)anilino]propanoic acid
PubChem CID60830268
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[N-(2-acetamidopropanoyl)anilino]propanoic acid
SMILESCC(=O)NC(C)C(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H18N2O4/c1-10(15-11(2)17)14(20)16(9-8-13(18)19)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyZGXZKVFTOJDTSL-UHFFFAOYSA-N
XLogP1.02
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Phenylacetylglycine Dimethylamide
CID 19536
4-Imidazolidineacetic acid, 2,5-dioxo-1-phenyl-
CID 2913270
Acetamide, 2-anilino-N,N-dimethyl-
CID 203398
N-Phenyl-beta-alanine
CID 244082
2-(Phenylamino)propanoic acid
CID 2760357
N-(ethylcarbamoyl)-2-(N-methylanilino)acetamide
CID 2608330
N-(3-fluorophenyl)-2-[methyl-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]acetamide
CID 4881886
N-cyclohexyl-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9253429
N-(3-methylbutyl)-N'-phenylethanediamide
CID 16193307
Acetanilide, N-(1-(dimethylcarbamoyl)ethyl)-
CID 56319
GB-109
CID 571834
2-(Phenylamino)butanoic acid
CID 266764

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-acetamidopropanoyl)anilino]propanoic acid?
The IUPAC name of 3-[N-(2-acetamidopropanoyl)anilino]propanoic acid (CID 60830268) is 3-[N-(2-acetamidopropanoyl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-acetamidopropanoyl)anilino]propanoic acid?
The canonical SMILES for 3-[N-(2-acetamidopropanoyl)anilino]propanoic acid is CC(=O)NC(C)C(=O)N(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[N-(2-acetamidopropanoyl)anilino]propanoic acid?
The InChIKey is ZGXZKVFTOJDTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(15-11(2)17)14(20)16(9-8-13(18)19)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-[N-(2-acetamidopropanoyl)anilino]propanoic acid?
3-[N-(2-acetamidopropanoyl)anilino]propanoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-acetamidopropanoyl)anilino]propanoic acid is sourced from PubChem (CID 60830268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).