3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid

C24H19Cl2NO5 — CID 22490115

IUPAC3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN(C(=O)c2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C24H19Cl2NO5/c25-18-9-10-19(20(26)13-18)22(28)27(14-16-7-4-8-17(11-16)23(29)30)21(24(31)32)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,29,30)(H,31,32)
InChIKeyHMVUPXMZPXMEDN-UHFFFAOYSA-N
MW472.32 g/mol
LogP5.03
Rot. Bonds8

About 3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid

3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid (PubChem CID 22490115) has the molecular formula C24H19Cl2NO5 and a molecular weight of 472.32 g/mol. Its IUPAC name is 3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid
PubChem CID22490115
Molecular FormulaC24H19Cl2NO5
Molecular Weight472.32 g/mol
Exact Mass471.06
IUPAC Name3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN(C(=O)c2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C24H19Cl2NO5/c25-18-9-10-19(20(26)13-18)22(28)27(14-16-7-4-8-17(11-16)23(29)30)21(24(31)32)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,29,30)(H,31,32)
InChIKeyHMVUPXMZPXMEDN-UHFFFAOYSA-N
XLogP5.03
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.32
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid with MolForge

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Related Compounds

(2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid
CID 10140527
(2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 504677
2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid
CID 20779281
tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 20779317
(2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 142192624
2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid
CID 22490144
(2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 10186266
2-[[5-(1-benzofuran-2-yl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490155
tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate
CID 20779311
2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490239
(2S)-2-[[2-(1-benzofuran-2-yl)-1,3-thiazol-5-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 10187549
2-[(3-acetylphenyl)methyl-(2,4-dichlorobenzoyl)amino]acetic acid
CID 142192638

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid (CID 22490115) is 3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid is O=C(O)c1cccc(CN(C(=O)c2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of 3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid?
The InChIKey is HMVUPXMZPXMEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2NO5/c25-18-9-10-19(20(26)13-18)22(28)27(14-16-7-4-8-17(11-16)23(29)30)21(24(31)32)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,29,30)(H,31,32).
What are the key properties of 3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid?
3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid has a molecular weight of 472.32 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 22490115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).