2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid

C15H17Cl2NO3 — CID 77061324

IUPAC2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)C=Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C15H17Cl2NO3/c1-9(2)11(15(20)21)8-18-14(19)7-6-10-12(16)4-3-5-13(10)17/h3-7,9,11H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYNUQUTCKFPUJKR-UHFFFAOYSA-N
MW330.21 g/mol
LogP3.48
Rot. Bonds6

About 2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid

2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid (PubChem CID 77061324) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is 2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid
PubChem CID77061324
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Name2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)C=Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C15H17Cl2NO3/c1-9(2)11(15(20)21)8-18-14(19)7-6-10-12(16)4-3-5-13(10)17/h3-7,9,11H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYNUQUTCKFPUJKR-UHFFFAOYSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418447
3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77113957
3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 81067004
2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid
CID 115344380
(E)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418406
(E)-3-(2-chloro-6-fluorophenyl)-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 83059477
3-(2,6-dichlorophenyl)-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
CID 77056235
3-(2,6-dichlorophenyl)-N-propylprop-2-enamide
CID 2930612
(2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid
CID 79023911
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43388952
(E)-3-(2,6-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884301
ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate
CID 2931083

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid (CID 77061324) is 2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)C=Cc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of 2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid?
The InChIKey is YNUQUTCKFPUJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c1-9(2)11(15(20)21)8-18-14(19)7-6-10-12(16)4-3-5-13(10)17/h3-7,9,11H,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid?
2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid has a molecular weight of 330.21 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 77061324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).