3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid

C13H16ClNO3 — CID 28764433

IUPAC3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid
SMILESCC(C)C(=O)N(CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C13H16ClNO3/c1-9(2)13(18)15(8-7-12(16)17)11-6-4-3-5-10(11)14/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyOGCXAYAGIWXETD-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.80
Rot. Bonds5

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

3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid (PubChem CID 28764433) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid
PubChem CID28764433
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid
SMILESCC(C)C(=O)N(CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C13H16ClNO3/c1-9(2)13(18)15(8-7-12(16)17)11-6-4-3-5-10(11)14/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyOGCXAYAGIWXETD-UHFFFAOYSA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-chloro-N-(2-methylpropanoyl)anilino]acetic acid
CID 28765640
3-[N-(2-methylpropanoyl)-2-propoxyanilino]propanoic acid
CID 82320984
3-[2-methyl-N-[2-(methylamino)propanoyl]anilino]propanoic acid
CID 55096511
3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid
CID 28764123
3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid
CID 80543975
3-(N-butanoyl-2,3-dichloroanilino)propanoic acid
CID 82320766
3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid
CID 28764889
3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
CID 79023548
3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid
CID 82329344
2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid
CID 82317155
3-(N-acetyl-2-chloroanilino)-N-(2-ethylphenyl)propanamide
CID 113127100
3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60989868

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid?
The IUPAC name of 3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid (CID 28764433) is 3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid?
The canonical SMILES for 3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid is CC(C)C(=O)N(CCC(=O)O)c1ccccc1Cl.
What is the InChIKey of 3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid?
The InChIKey is OGCXAYAGIWXETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9(2)13(18)15(8-7-12(16)17)11-6-4-3-5-10(11)14/h3-6,9H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid?
3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid is sourced from PubChem (CID 28764433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).