3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid

C23H25Cl2NO6 — CID 11190852

IUPAC3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid
SMILESCC1OC(C)(C)OC1C(=O)NC(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C23H25Cl2NO6/c1-13-20(32-23(2,3)31-13)21(27)26-19(22(28)29)11-14-7-9-15(10-8-14)30-12-16-17(24)5-4-6-18(16)25/h4-10,13,19-20H,11-12H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyREGYKXKPVQOWMW-UHFFFAOYSA-N
MW482.36 g/mol
LogP4.22
Rot. Bonds8

About 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid

3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid (PubChem CID 11190852) has the molecular formula C23H25Cl2NO6 and a molecular weight of 482.36 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid
PubChem CID11190852
Molecular FormulaC23H25Cl2NO6
Molecular Weight482.36 g/mol
Exact Mass481.11
IUPAC Name3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid
SMILESCC1OC(C)(C)OC1C(=O)NC(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C23H25Cl2NO6/c1-13-20(32-23(2,3)31-13)21(27)26-19(22(28)29)11-14-7-9-15(10-8-14)30-12-16-17(24)5-4-6-18(16)25/h4-10,13,19-20H,11-12H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyREGYKXKPVQOWMW-UHFFFAOYSA-N
XLogP4.22
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid
CID 18185140
(2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 59077136
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-[(4-hydroxycyclohexyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11284655
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11261395
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid
CID 20758732
(2S)-2-[[(1S,3R)-3-(carboxymethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 59077076
(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid
CID 10304424
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11444263
(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
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 167484052
3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880366

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid (CID 11190852) is 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid is CC1OC(C)(C)OC1C(=O)NC(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O.
What is the InChIKey of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid?
The InChIKey is REGYKXKPVQOWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO6/c1-13-20(32-23(2,3)31-13)21(27)26-19(22(28)29)11-14-7-9-15(10-8-14)30-12-16-17(24)5-4-6-18(16)25/h4-10,13,19-20H,11-12H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid?
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid has a molecular weight of 482.36 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 11190852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).