3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid

C15H21NO4 — CID 60988844

IUPAC3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid
SMILESCc1ccc(OCCC(=O)N(C)CCC(=O)O)c(C)c1
InChIInChI=1S/C15H21NO4/c1-11-4-5-13(12(2)10-11)20-9-7-14(17)16(3)8-6-15(18)19/h4-5,10H,6-9H2,1-3H3,(H,18,19)
InChIKeyOQSOVLUPXKCMCH-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.01
Rot. Bonds7

About 3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid

3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid (PubChem CID 60988844) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid
PubChem CID60988844
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid
SMILESCc1ccc(OCCC(=O)N(C)CCC(=O)O)c(C)c1
InChIInChI=1S/C15H21NO4/c1-11-4-5-13(12(2)10-11)20-9-7-14(17)16(3)8-6-15(18)19/h4-5,10H,6-9H2,1-3H3,(H,18,19)
InChIKeyOQSOVLUPXKCMCH-UHFFFAOYSA-N
XLogP2.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]acetic acid
CID 43356257
methyl 3-[3-(2,5-dimethylphenoxy)propanoyl-methylamino]propanoate
CID 61243938
2-[2-(2,4-dimethylphenoxy)ethylamino]acetic acid
CID 94684404
3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60988513
3-[[2-(4-methoxy-3-methylphenoxy)acetyl]-methylamino]propanoic acid
CID 119362855
3-(2,4-dimethylphenoxy)-N-(2,2,2-trifluoroethoxy)propanamide
CID 81341084
1-[2-(dimethylamino)ethyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973611
(2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid
CID 80750754
2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid
CID 119172218
3-(2,5-dimethylphenoxy)-N,N-dimethylpropanamide
CID 60637180
5-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-5-oxopentanoic acid
CID 4949715
3-(2,4-dimethylphenoxy)-N-piperidin-4-yl-N-propylpropanamide;hydrochloride
CID 119824893

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid (CID 60988844) is 3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid is Cc1ccc(OCCC(=O)N(C)CCC(=O)O)c(C)c1.
What is the InChIKey of 3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid?
The InChIKey is OQSOVLUPXKCMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11-4-5-13(12(2)10-11)20-9-7-14(17)16(3)8-6-15(18)19/h4-5,10H,6-9H2,1-3H3,(H,18,19).
What are the key properties of 3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid?
3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 60988844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).