(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid

C25H19Cl2NO4 — CID 59121721

IUPAC(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid
SMILESCN(C(=O)c1ccc(Cl)cc1Cl)[C@H](Cc1ccc(-c2cc3ccccc3o2)cc1)C(=O)O
InChIInChI=1S/C25H19Cl2NO4/c1-28(24(29)19-11-10-18(26)14-20(19)27)21(25(30)31)12-15-6-8-16(9-7-15)23-13-17-4-2-3-5-22(17)32-23/h2-11,13-14,21H,12H2,1H3,(H,30,31)/t21-/m1/s1
InChIKeyNILRXTIOXMHFTF-OAQYLSRUSA-N
MW468.34 g/mol
LogP6.17
Rot. Bonds6

About (2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid

(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid (PubChem CID 59121721) has the molecular formula C25H19Cl2NO4 and a molecular weight of 468.34 g/mol. Its IUPAC name is (2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid
PubChem CID59121721
Molecular FormulaC25H19Cl2NO4
Molecular Weight468.34 g/mol
Exact Mass467.07
IUPAC Name(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid
SMILESCN(C(=O)c1ccc(Cl)cc1Cl)[C@H](Cc1ccc(-c2cc3ccccc3o2)cc1)C(=O)O
InChIInChI=1S/C25H19Cl2NO4/c1-28(24(29)19-11-10-18(26)14-20(19)27)21(25(30)31)12-15-6-8-16(9-7-15)23-13-17-4-2-3-5-22(17)32-23/h2-11,13-14,21H,12H2,1H3,(H,30,31)/t21-/m1/s1
InChIKeyNILRXTIOXMHFTF-OAQYLSRUSA-N
XLogP6.17
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.34
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-(1-benzofuran-2-yl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490155
(2S)-2-[[2-[5-(1-benzofuran-2-yl)thiophen-2-yl]acetyl]-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 5278821
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
(2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid
CID 68534596
(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
(2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 10186266
2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid
CID 22490144
3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid
CID 22490115
2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid
CID 20779281
[3-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68797841

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid?
The IUPAC name of (2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid (CID 59121721) is (2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for (2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid?
The canonical SMILES for (2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid is CN(C(=O)c1ccc(Cl)cc1Cl)[C@H](Cc1ccc(-c2cc3ccccc3o2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid?
The InChIKey is NILRXTIOXMHFTF-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H19Cl2NO4/c1-28(24(29)19-11-10-18(26)14-20(19)27)21(25(30)31)12-15-6-8-16(9-7-15)23-13-17-4-2-3-5-22(17)32-23/h2-11,13-14,21H,12H2,1H3,(H,30,31)/t21-/m1/s1.
What are the key properties of (2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid?
(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid has a molecular weight of 468.34 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 59121721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).