2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid

C15H20ClNO3 — CID 61007519

IUPAC2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCc1ccc(C)c(Cl)c1
InChIInChI=1S/C15H20ClNO3/c1-3-8-17(10-15(19)20)14(18)7-6-12-5-4-11(2)13(16)9-12/h4-5,9H,3,6-8,10H2,1-2H3,(H,19,20)
InChIKeyXNNYDUQPILKZMD-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.90
Rot. Bonds7

About 2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid

2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid (PubChem CID 61007519) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid
PubChem CID61007519
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCc1ccc(C)c(Cl)c1
InChIInChI=1S/C15H20ClNO3/c1-3-8-17(10-15(19)20)14(18)7-6-12-5-4-11(2)13(16)9-12/h4-5,9H,3,6-8,10H2,1-2H3,(H,19,20)
InChIKeyXNNYDUQPILKZMD-UHFFFAOYSA-N
XLogP2.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid
CID 120519625
3-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)propanamide
CID 115902357
2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid
CID 119205864
3-(3-chloro-4-methylphenyl)-N-methoxy-N-methylpropanamide
CID 55027623
2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 62818850
3-(3,4-difluorophenyl)-N,N-dipropylpropanamide
CID 86929569
methyl 2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]acetate
CID 43409176
2-(3-chloro-4-methyl-N-propylanilino)acetic acid
CID 83561354
2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid
CID 63651230
2-[carboxymethyl-[3-(4-ethylphenyl)propanoyl]amino]acetic acid
CID 63645904
4-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]benzoic acid
CID 119181956
2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid
CID 119204843

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid?
The IUPAC name of 2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid (CID 61007519) is 2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid.
What is the SMILES notation for 2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid?
The canonical SMILES for 2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)CCc1ccc(C)c(Cl)c1.
What is the InChIKey of 2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid?
The InChIKey is XNNYDUQPILKZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-3-8-17(10-15(19)20)14(18)7-6-12-5-4-11(2)13(16)9-12/h4-5,9H,3,6-8,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid?
2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid has a molecular weight of 297.78 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid is sourced from PubChem (CID 61007519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).