4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid

C14H19NO4 — CID 43240315

IUPAC4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid
SMILESCc1cccc(OCC(=O)N(C)CCCC(=O)O)c1
InChIInChI=1S/C14H19NO4/c1-11-5-3-6-12(9-11)19-10-13(16)15(2)8-4-7-14(17)18/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,17,18)
InChIKeyIPTVIIZTBNLZCF-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.70
Rot. Bonds7

About 4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid

4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid (PubChem CID 43240315) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid
PubChem CID43240315
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid
SMILESCc1cccc(OCC(=O)N(C)CCCC(=O)O)c1
InChIInChI=1S/C14H19NO4/c1-11-5-3-6-12(9-11)19-10-13(16)15(2)8-4-7-14(17)18/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,17,18)
InChIKeyIPTVIIZTBNLZCF-UHFFFAOYSA-N
XLogP1.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(3-ethylphenoxy)acetyl]-methylamino]butanoic acid
CID 43240334
3-[ethyl-[2-(3-methylphenoxy)acetyl]amino]propanoic acid
CID 54899163
5-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-5-oxopentanoic acid
CID 4949760
ethyl 2-[methyl-[2-(3-methylphenoxy)acetyl]amino]acetate
CID 54785206
4-[[2-(2-ethoxyphenoxy)acetyl]-methylamino]butanoic acid
CID 43092346
N-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
CID 60676013
2-[tert-butyl-[2-(3-methylphenoxy)acetyl]amino]acetic acid
CID 79266699
N-(2-aminoethyl)-N-methyl-3-(3-methylphenoxy)propanamide
CID 55149658
4-[[2-(2-methoxyphenoxy)acetyl]-methylamino]butanoic acid
CID 43240316
2-(3-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 892170
4-[[2-(2-fluorophenoxy)acetyl]-methylamino]butanoic acid
CID 43092345
3-amino-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide;hydrochloride
CID 119274543

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid (CID 43240315) is 4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid is Cc1cccc(OCC(=O)N(C)CCCC(=O)O)c1.
What is the InChIKey of 4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid?
The InChIKey is IPTVIIZTBNLZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-11-5-3-6-12(9-11)19-10-13(16)15(2)8-4-7-14(17)18/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of 4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid?
4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 43240315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).