(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid

C25H23Cl2NO5 — CID 54148584

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid
SMILESCOc1ccccc1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1C(C)O
InChIInChI=1S/C25H23Cl2NO5/c1-14(29)18-12-15(10-11-16(18)17-6-3-4-9-22(17)33-2)13-21(25(31)32)28-24(30)23-19(26)7-5-8-20(23)27/h3-12,14,21,29H,13H2,1-2H3,(H,28,30)(H,31,32)/t14?,21-/m0/s1
InChIKeyOGCVBUHPSNCACW-YNNZGITBSA-N
MW488.37 g/mol
LogP5.15
Rot. Bonds8

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid (PubChem CID 54148584) has the molecular formula C25H23Cl2NO5 and a molecular weight of 488.37 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid
PubChem CID54148584
Molecular FormulaC25H23Cl2NO5
Molecular Weight488.37 g/mol
Exact Mass487.10
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid
SMILESCOc1ccccc1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1C(C)O
InChIInChI=1S/C25H23Cl2NO5/c1-14(29)18-12-15(10-11-16(18)17-6-3-4-9-22(17)33-2)13-21(25(31)32)28-24(30)23-19(26)7-5-8-20(23)27/h3-12,14,21,29H,13H2,1-2H3,(H,28,30)(H,31,32)/t14?,21-/m0/s1
InChIKeyOGCVBUHPSNCACW-YNNZGITBSA-N
XLogP5.15
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.37
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2,6-dimethoxyphenyl)-3-(1-hydroxyethyl)phenyl]propanoic acid
CID 54296705
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-phenylphenyl]propanoic acid
CID 54277081
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035
(2R)-3-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70123719
(2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70138157
(2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70124443
2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid
CID 68593409
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70131290
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-3-oxo-2-(2-oxopropyl)pyridazin-4-yl]phenyl]propanoic acid
CID 11283758
(2R)-2-[[2-(2-methoxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 167810272

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid (CID 54148584) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid is COc1ccccc1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1C(C)O.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid?
The InChIKey is OGCVBUHPSNCACW-YNNZGITBSA-N. The full InChI is InChI=1S/C25H23Cl2NO5/c1-14(29)18-12-15(10-11-16(18)17-6-3-4-9-22(17)33-2)13-21(25(31)32)28-24(30)23-19(26)7-5-8-20(23)27/h3-12,14,21,29H,13H2,1-2H3,(H,28,30)(H,31,32)/t14?,21-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid has a molecular weight of 488.37 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 54148584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).