3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid

C14H17Cl2NO3 — CID 62827019

IUPAC3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-3-17(8-9(2)14(19)20)13(18)6-10-4-5-11(15)7-12(10)16/h4-5,7,9H,3,6,8H2,1-2H3,(H,19,20)
InChIKeyAFBKFIIZDORVLO-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.11
Rot. Bonds6

About 3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid

3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid (PubChem CID 62827019) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid
PubChem CID62827019
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-3-17(8-9(2)14(19)20)13(18)6-10-4-5-11(15)7-12(10)16/h4-5,7,9H,3,6,8H2,1-2H3,(H,19,20)
InChIKeyAFBKFIIZDORVLO-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 103790952
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 62675142
3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62826476
3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 106865226
3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62827749
3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65316606
4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 80538312
2-(2,4-dichlorophenyl)-N-methylacetohydrazide
CID 116844869
3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid
CID 62825947
2-(2,4-dichlorophenyl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylacetamide
CID 38369391
3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852461
3-[ethyl-(2-pyridin-2-ylacetyl)amino]-2-methylpropanoic acid
CID 55123242

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid (CID 62827019) is 3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is AFBKFIIZDORVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-3-17(8-9(2)14(19)20)13(18)6-10-4-5-11(15)7-12(10)16/h4-5,7,9H,3,6,8H2,1-2H3,(H,19,20).
What are the key properties of 3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid?
3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 318.20 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62827019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).