3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid

C15H17Cl2NO3 — CID 81067004

IUPAC3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)/C=C/c1c(Cl)cccc1Cl)CC(=O)O
InChIInChI=1S/C15H17Cl2NO3/c1-2-10(8-15(20)21)9-18-14(19)7-6-11-12(16)4-3-5-13(11)17/h3-7,10H,2,8-9H2,1H3,(H,18,19)(H,20,21)/b7-6+
InChIKeyAYFQNVGZUIYCRH-VOTSOKGWSA-N
MW330.21 g/mol
LogP3.62
Rot. Bonds7

About 3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid

3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid (PubChem CID 81067004) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is 3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid
PubChem CID81067004
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Name3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)/C=C/c1c(Cl)cccc1Cl)CC(=O)O
InChIInChI=1S/C15H17Cl2NO3/c1-2-10(8-15(20)21)9-18-14(19)7-6-11-12(16)4-3-5-13(11)17/h3-7,10H,2,8-9H2,1H3,(H,18,19)(H,20,21)/b7-6+
InChIKeyAYFQNVGZUIYCRH-VOTSOKGWSA-N
XLogP3.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.62
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

3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 81066136
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418447
3-[[(2,6-dichlorobenzoyl)amino]methyl]pentanoic acid
CID 81066303
3-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 81064774
2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid
CID 77061324
(2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid
CID 79023911
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-(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
ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate
CID 2931083

Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid (CID 81067004) is 3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid is CCC(CNC(=O)/C=C/c1c(Cl)cccc1Cl)CC(=O)O.
What is the InChIKey of 3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid?
The InChIKey is AYFQNVGZUIYCRH-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c1-2-10(8-15(20)21)9-18-14(19)7-6-11-12(16)4-3-5-13(11)17/h3-7,10H,2,8-9H2,1H3,(H,18,19)(H,20,21)/b7-6+.
What are the key properties of 3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid?
3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid has a molecular weight of 330.21 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81067004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).