3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid

C26H31Cl2NO5 — CID 18185140

IUPAC3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid
SMILESCC1(CO)CCC(C(=O)NC(Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)C1(C)C
InChIInChI=1S/C26H31Cl2NO5/c1-25(2)19(11-12-26(25,3)15-30)23(31)29-22(24(32)33)13-16-7-9-17(10-8-16)34-14-18-20(27)5-4-6-21(18)28/h4-10,19,22,30H,11-15H2,1-3H3,(H,29,31)(H,32,33)
InChIKeyCWPLPJFWDFNGEA-UHFFFAOYSA-N
MW508.44 g/mol
LogP5.12
Rot. Bonds9

About 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid

3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid (PubChem CID 18185140) has the molecular formula C26H31Cl2NO5 and a molecular weight of 508.44 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid
PubChem CID18185140
Molecular FormulaC26H31Cl2NO5
Molecular Weight508.44 g/mol
Exact Mass507.16
IUPAC Name3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid
SMILESCC1(CO)CCC(C(=O)NC(Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)C1(C)C
InChIInChI=1S/C26H31Cl2NO5/c1-25(2)19(11-12-26(25,3)15-30)23(31)29-22(24(32)33)13-16-7-9-17(10-8-16)34-14-18-20(27)5-4-6-21(18)28/h4-10,19,22,30H,11-15H2,1-3H3,(H,29,31)(H,32,33)
InChIKeyCWPLPJFWDFNGEA-UHFFFAOYSA-N
XLogP5.12
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.44
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]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

Related Compounds

(2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 59077136
(2S)-2-[[(1S,3R)-3-(carboxymethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 59077076
methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 59079951
trans-(1R,3S)-3-[[(2S)-1-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-1,2,2-trimethylcyclohexane-1-carboxylic acid
CID 59920218
3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 22898775
trans-(1R,3S)-3-[[(2S)-1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 59077083
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid
CID 11190852
(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid
CID 10304424
(3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 91157244
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid
CID 20758732
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11295932
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-[(4-hydroxycyclohexyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11284655

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid (CID 18185140) is 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid is CC1(CO)CCC(C(=O)NC(Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)C1(C)C.
What is the InChIKey of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is CWPLPJFWDFNGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2NO5/c1-25(2)19(11-12-26(25,3)15-30)23(31)29-22(24(32)33)13-16-7-9-17(10-8-16)34-14-18-20(27)5-4-6-21(18)28/h4-10,19,22,30H,11-15H2,1-3H3,(H,29,31)(H,32,33).
What are the key properties of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid?
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 508.44 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 18185140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).