3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid

C15H20ClNO4 — CID 62826476

IUPAC3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)COc1cc(C)ccc1Cl
InChIInChI=1S/C15H20ClNO4/c1-4-17(8-11(3)15(19)20)14(18)9-21-13-7-10(2)5-6-12(13)16/h5-7,11H,4,8-9H2,1-3H3,(H,19,20)
InChIKeyZHJFLMWVXLCVHT-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.60
Rot. Bonds7

About 3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid

3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid (PubChem CID 62826476) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
PubChem CID62826476
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)COc1cc(C)ccc1Cl
InChIInChI=1S/C15H20ClNO4/c1-4-17(8-11(3)15(19)20)14(18)9-21-13-7-10(2)5-6-12(13)16/h5-7,11H,4,8-9H2,1-3H3,(H,19,20)
InChIKeyZHJFLMWVXLCVHT-UHFFFAOYSA-N
XLogP2.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]butanoic acid
CID 43387304
3-[[2-(2-cyanophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62827727
2-(2,5-dimethylphenoxy)-N,N-diethylacetamide
CID 920931
N,N-diethyl-2-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]acetamide
CID 78947011
2-(5-bromo-2-chlorophenoxy)-N,N-diethylacetamide
CID 60773290
3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62827019
3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852285
2-[[2-(2-chloro-5-methylphenoxy)acetyl]-(cyclopropylmethyl)amino]acetic acid
CID 43655334
2-methyl-3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid
CID 82325608
3-[ethyl-[3-(4-methylphenoxy)propanoyl]amino]-2-methylpropanoic acid
CID 62827385
N,N-diethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 60626763
2-(2-chloro-5-methylphenoxy)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 112775473

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid (CID 62826476) is 3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)COc1cc(C)ccc1Cl.
What is the InChIKey of 3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is ZHJFLMWVXLCVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-4-17(8-11(3)15(19)20)14(18)9-21-13-7-10(2)5-6-12(13)16/h5-7,11H,4,8-9H2,1-3H3,(H,19,20).
What are the key properties of 3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid?
3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloro-5-methylphenoxy)acetyl]-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62826476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).