2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid

C24H21BrClNO3 — CID 134280790

IUPAC2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
SMILESO=C(CC(c1ccccc1)c1ccc(Br)cc1)NC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C24H21BrClNO3/c25-19-10-8-18(9-11-19)21(17-4-2-1-3-5-17)15-23(28)27-22(24(29)30)14-16-6-12-20(26)13-7-16/h1-13,21-22H,14-15H2,(H,27,28)(H,29,30)
InChIKeyZRALFMWEKAMUJI-UHFFFAOYSA-N
MW486.79 g/mol
LogP5.44
Rot. Bonds8

About 2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid

2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid (PubChem CID 134280790) has the molecular formula C24H21BrClNO3 and a molecular weight of 486.79 g/mol. Its IUPAC name is 2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
PubChem CID134280790
Molecular FormulaC24H21BrClNO3
Molecular Weight486.79 g/mol
Exact Mass485.04
IUPAC Name2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
SMILESO=C(CC(c1ccccc1)c1ccc(Br)cc1)NC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C24H21BrClNO3/c25-19-10-8-18(9-11-19)21(17-4-2-1-3-5-17)15-23(28)27-22(24(29)30)14-16-6-12-20(26)13-7-16/h1-13,21-22H,14-15H2,(H,27,28)(H,29,30)
InChIKeyZRALFMWEKAMUJI-UHFFFAOYSA-N
XLogP5.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.79
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 146568519
(2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid
CID 23621056
2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid
CID 18422774
2-[[3-(4-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 134280822
3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid
CID 119165660
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
N-[2-(4-chlorophenyl)-1-phenylethyl]-3-methylbutanamide
CID 60548268
2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 126520515
2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 67821548
(2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 154808192
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid
CID 176511213
ethyl 2-(3,3-diphenylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 18468105

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid (CID 134280790) is 2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid is O=C(CC(c1ccccc1)c1ccc(Br)cc1)NC(Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid?
The InChIKey is ZRALFMWEKAMUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClNO3/c25-19-10-8-18(9-11-19)21(17-4-2-1-3-5-17)15-23(28)27-22(24(29)30)14-16-6-12-20(26)13-7-16/h1-13,21-22H,14-15H2,(H,27,28)(H,29,30).
What are the key properties of 2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid?
2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid has a molecular weight of 486.79 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 134280790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).