(2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid

C23H18BrCl2NO3 — CID 504677

IUPAC(2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H18BrCl2NO3/c24-17-8-6-16(7-9-17)14-27(22(28)19-11-10-18(25)13-20(19)26)21(23(29)30)12-15-4-2-1-3-5-15/h1-11,13,21H,12,14H2,(H,29,30)/t21-/m0/s1
InChIKeyGJINDSMMMSBEKA-NRFANRHFSA-N
MW507.21 g/mol
LogP6.09
Rot. Bonds7

About (2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid

(2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 504677) has the molecular formula C23H18BrCl2NO3 and a molecular weight of 507.21 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
PubChem CID504677
Molecular FormulaC23H18BrCl2NO3
Molecular Weight507.21 g/mol
Exact Mass504.98
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H18BrCl2NO3/c24-17-8-6-16(7-9-17)14-27(22(28)19-11-10-18(25)13-20(19)26)21(23(29)30)12-15-4-2-1-3-5-15/h1-11,13,21H,12,14H2,(H,29,30)/t21-/m0/s1
InChIKeyGJINDSMMMSBEKA-NRFANRHFSA-N
XLogP6.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.21
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid
CID 10140527
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
tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 20779317
2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid
CID 22490144
2-[[5-(1-benzofuran-2-yl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490155
2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132624353
(2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 142192624
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100680294
(2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 10186266
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (CID 504677) is (2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is GJINDSMMMSBEKA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18BrCl2NO3/c24-17-8-6-16(7-9-17)14-27(22(28)19-11-10-18(25)13-20(19)26)21(23(29)30)12-15-4-2-1-3-5-15/h1-11,13,21H,12,14H2,(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 507.21 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 504677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).