(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid

C29H30Cl2N2O4 — CID 24967601

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid
SMILESCc1ccc(CN2CCC[C@@H](Oc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)C2)cc1
InChIInChI=1S/C29H30Cl2N2O4/c1-19-7-9-21(10-8-19)17-33-15-3-4-23(18-33)37-22-13-11-20(12-14-22)16-26(29(35)36)32-28(34)27-24(30)5-2-6-25(27)31/h2,5-14,23,26H,3-4,15-18H2,1H3,(H,32,34)(H,35,36)/t23-,26+/m1/s1
InChIKeySHZXADQAQGONPS-BVAGGSTKSA-N
MW541.48 g/mol
LogP5.77
Rot. Bonds9

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid (PubChem CID 24967601) has the molecular formula C29H30Cl2N2O4 and a molecular weight of 541.48 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid
PubChem CID24967601
Molecular FormulaC29H30Cl2N2O4
Molecular Weight541.48 g/mol
Exact Mass540.16
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid
SMILESCc1ccc(CN2CCC[C@@H](Oc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)C2)cc1
InChIInChI=1S/C29H30Cl2N2O4/c1-19-7-9-21(10-8-19)17-33-15-3-4-23(18-33)37-22-13-11-20(12-14-22)16-26(29(35)36)32-28(34)27-24(30)5-2-6-25(27)31/h2,5-14,23,26H,3-4,15-18H2,1H3,(H,32,34)(H,35,36)/t23-,26+/m1/s1
InChIKeySHZXADQAQGONPS-BVAGGSTKSA-N
XLogP5.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid (CID 24967601) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid is Cc1ccc(CN2CCC[C@@H](Oc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)C2)cc1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid?
The InChIKey is SHZXADQAQGONPS-BVAGGSTKSA-N. The full InChI is InChI=1S/C29H30Cl2N2O4/c1-19-7-9-21(10-8-19)17-33-15-3-4-23(18-33)37-22-13-11-20(12-14-22)16-26(29(35)36)32-28(34)27-24(30)5-2-6-25(27)31/h2,5-14,23,26H,3-4,15-18H2,1H3,(H,32,34)(H,35,36)/t23-,26+/m1/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid has a molecular weight of 541.48 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 24967601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).