(2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-methoxybenzoyl)amino]-3-phenylpropanoic acid

C24H21BrClNO4 — CID 511370

IUPAC(2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-methoxybenzoyl)amino]-3-phenylpropanoic acid
SMILESCOc1cc(Cl)ccc1C(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H21BrClNO4/c1-31-22-14-19(26)10-11-20(22)23(28)27(15-17-8-5-9-18(25)12-17)21(24(29)30)13-16-6-3-2-4-7-16/h2-12,14,21H,13,15H2,1H3,(H,29,30)/t21-/m0/s1
InChIKeyOQGUDXJTEBRIEF-NRFANRHFSA-N
MW502.79 g/mol
LogP5.45
Rot. Bonds8

About (2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-methoxybenzoyl)amino]-3-phenylpropanoic acid

(2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-methoxybenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 511370) has the molecular formula C24H21BrClNO4 and a molecular weight of 502.79 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-methoxybenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-methoxybenzoyl)amino]-3-phenylpropanoic acid
PubChem CID511370
Molecular FormulaC24H21BrClNO4
Molecular Weight502.79 g/mol
Exact Mass501.03
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-methoxybenzoyl)amino]-3-phenylpropanoic acid
SMILESCOc1cc(Cl)ccc1C(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H21BrClNO4/c1-31-22-14-19(26)10-11-20(22)23(28)27(15-17-8-5-9-18(25)12-17)21(24(29)30)13-16-6-3-2-4-7-16/h2-12,14,21H,13,15H2,1H3,(H,29,30)/t21-/m0/s1
InChIKeyOQGUDXJTEBRIEF-NRFANRHFSA-N
XLogP5.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.79
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-methoxybenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-methoxybenzoyl)amino]-3-phenylpropanoic acid (CID 511370) is (2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-methoxybenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-methoxybenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-methoxybenzoyl)amino]-3-phenylpropanoic acid is COc1cc(Cl)ccc1C(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-methoxybenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is OQGUDXJTEBRIEF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21BrClNO4/c1-31-22-14-19(26)10-11-20(22)23(28)27(15-17-8-5-9-18(25)12-17)21(24(29)30)13-16-6-3-2-4-7-16/h2-12,14,21H,13,15H2,1H3,(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-methoxybenzoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-methoxybenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 502.79 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-methoxybenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 511370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).