3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid

C14H17Cl2NO4 — CID 60831758

IUPAC3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO4/c1-9(2)17(6-5-14(19)20)13(18)8-21-10-3-4-11(15)12(16)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyKKLCGWBCCPBUAP-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.08
Rot. Bonds7

About 3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid

3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid (PubChem CID 60831758) has the molecular formula C14H17Cl2NO4 and a molecular weight of 334.20 g/mol. Its IUPAC name is 3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid
PubChem CID60831758
Molecular FormulaC14H17Cl2NO4
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO4/c1-9(2)17(6-5-14(19)20)13(18)8-21-10-3-4-11(15)12(16)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyKKLCGWBCCPBUAP-UHFFFAOYSA-N
XLogP3.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chloro-3-methylphenoxy)-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
CID 61039684
3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid
CID 43360889
4-[[2-(3-fluorophenoxy)acetyl]-propan-2-ylamino]butanoic acid
CID 60827253
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]propanoic acid
CID 43170839
3-[(2-chloro-5-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 106500210
2-(3-chlorophenoxy)-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43573280
3-[[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-propan-2-ylamino]propanoic acid
CID 119206961
2-(4-chloro-3-ethylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 112775393
N-[(2S)-butan-2-yl]-2-(3,4-dichlorophenoxy)acetamide
CID 95168672
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100702556
3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60830882
2-[[2-(4-fluorophenoxy)acetyl]-propan-2-ylamino]acetic acid
CID 55020988

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid (CID 60831758) is 3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid?
The InChIKey is KKLCGWBCCPBUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO4/c1-9(2)17(6-5-14(19)20)13(18)8-21-10-3-4-11(15)12(16)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20).
What are the key properties of 3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid?
3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid has a molecular weight of 334.20 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dichlorophenoxy)acetyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60831758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).