2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid

C25H23Cl2NO4 — CID 146568519

IUPAC2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(C(CC(=O)NC(Cc2ccccc2)C(=O)O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C25H23Cl2NO4/c1-32-21-9-7-17(8-10-21)22(18-12-19(26)14-20(27)13-18)15-24(29)28-23(25(30)31)11-16-5-3-2-4-6-16/h2-10,12-14,22-23H,11,15H2,1H3,(H,28,29)(H,30,31)
InChIKeySKEUKKHJXIGRNO-UHFFFAOYSA-N
MW472.37 g/mol
LogP5.34
Rot. Bonds9

About 2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid

2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 146568519) has the molecular formula C25H23Cl2NO4 and a molecular weight of 472.37 g/mol. Its IUPAC name is 2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
PubChem CID146568519
Molecular FormulaC25H23Cl2NO4
Molecular Weight472.37 g/mol
Exact Mass471.10
IUPAC Name2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(C(CC(=O)NC(Cc2ccccc2)C(=O)O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C25H23Cl2NO4/c1-32-21-9-7-17(8-10-21)22(18-12-19(26)14-20(27)13-18)15-24(29)28-23(25(30)31)11-16-5-3-2-4-6-16/h2-10,12-14,22-23H,11,15H2,1H3,(H,28,29)(H,30,31)
InChIKeySKEUKKHJXIGRNO-UHFFFAOYSA-N
XLogP5.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.37
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid
CID 120684248
2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 134280790
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 134280822
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenylpropanamide
CID 28572588
(2R)-2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 119367142
(2S)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxohexanoyl]amino]-3-phenylpropanoic acid
CID 25141304
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid
CID 119165660
N-methoxy-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 144913522
2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4032418
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 5126450

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid (CID 146568519) is 2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid is COc1ccc(C(CC(=O)NC(Cc2ccccc2)C(=O)O)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is SKEUKKHJXIGRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NO4/c1-32-21-9-7-17(8-10-21)22(18-12-19(26)14-20(27)13-18)15-24(29)28-23(25(30)31)11-16-5-3-2-4-6-16/h2-10,12-14,22-23H,11,15H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?
2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 472.37 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 146568519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).