3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid

C13H13Cl2NO4 — CID 77113957

IUPAC3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)C=Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C13H13Cl2NO4/c1-13(20,12(18)19)7-16-11(17)6-5-8-9(14)3-2-4-10(8)15/h2-6,20H,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyBDWJZLHPBQMPSS-UHFFFAOYSA-N
MW318.16 g/mol
LogP1.96
Rot. Bonds5

About 3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid

3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 77113957) has the molecular formula C13H13Cl2NO4 and a molecular weight of 318.16 g/mol. Its IUPAC name is 3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID77113957
Molecular FormulaC13H13Cl2NO4
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)C=Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C13H13Cl2NO4/c1-13(20,12(18)19)7-16-11(17)6-5-8-9(14)3-2-4-10(8)15/h2-6,20H,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyBDWJZLHPBQMPSS-UHFFFAOYSA-N
XLogP1.96
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dichlorophenyl)-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
CID 77056235
(E)-3-(2,6-dichlorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103772867
3-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77114008
2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid
CID 77061324
(E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 106252387
ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate
CID 2931083
3-(2,6-dichlorophenyl)-N-propylprop-2-enamide
CID 2930612
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43388952
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103825021
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418447
3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77114077
(E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide
CID 9480917

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid (CID 77113957) is 3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)C=Cc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of 3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is BDWJZLHPBQMPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO4/c1-13(20,12(18)19)7-16-11(17)6-5-8-9(14)3-2-4-10(8)15/h2-6,20H,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 318.16 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 77113957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).