3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid

C14H15Cl2NO3 — CID 61008614

IUPAC3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)/C=C/c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H15Cl2NO3/c1-2-17(8-7-14(19)20)13(18)6-3-10-9-11(15)4-5-12(10)16/h3-6,9H,2,7-8H2,1H3,(H,19,20)/b6-3+
InChIKeyXYDSZLUJFYFVJZ-ZZXKWVIFSA-N
MW316.18 g/mol
LogP3.33
Rot. Bonds6

About 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid

3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid (PubChem CID 61008614) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
PubChem CID61008614
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)/C=C/c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H15Cl2NO3/c1-2-17(8-7-14(19)20)13(18)6-3-10-9-11(15)4-5-12(10)16/h3-6,9H,2,7-8H2,1H3,(H,19,20)/b6-3+
InChIKeyXYDSZLUJFYFVJZ-ZZXKWVIFSA-N
XLogP3.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.33
H-Bond Donors ≤ 51
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-(3,4-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008261
(E)-3-(2,4-dichlorophenyl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide
CID 60740083
3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61007765
methyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76896204
ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76922919
3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007476
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901044
3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007114
5-[3-(2,5-dichlorophenyl)prop-2-enoylamino]pentanoic acid
CID 76931623
2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid
CID 77003345
methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 61010599

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid (CID 61008614) is 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)/C=C/c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid?
The InChIKey is XYDSZLUJFYFVJZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-2-17(8-7-14(19)20)13(18)6-3-10-9-11(15)4-5-12(10)16/h3-6,9H,2,7-8H2,1H3,(H,19,20)/b6-3+.
What are the key properties of 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid?
3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid has a molecular weight of 316.18 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid is sourced from PubChem (CID 61008614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).