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

C14H19NO4 — CID 64672898

IUPAC3-methyl-3-[[2-(3-methylphenoxy)acetyl]amino]butanoic acid
SMILESCc1cccc(OCC(=O)NC(C)(C)CC(=O)O)c1
InChIInChI=1S/C14H19NO4/c1-10-5-4-6-11(7-10)19-9-12(16)15-14(2,3)8-13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyAEXIGPHWKCQANH-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.74
Rot. Bonds6

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

3-methyl-3-[[2-(3-methylphenoxy)acetyl]amino]butanoic acid (PubChem CID 64672898) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-methyl-3-[[2-(3-methylphenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[[2-(3-methylphenoxy)acetyl]amino]butanoic acid
PubChem CID64672898
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-methyl-3-[[2-(3-methylphenoxy)acetyl]amino]butanoic acid
SMILESCc1cccc(OCC(=O)NC(C)(C)CC(=O)O)c1
InChIInChI=1S/C14H19NO4/c1-10-5-4-6-11(7-10)19-9-12(16)15-14(2,3)8-13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyAEXIGPHWKCQANH-UHFFFAOYSA-N
XLogP1.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 64672867
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
[2-(tert-butylamino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 8910462
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(3-methylphenoxy)acetamide;hydrochloride
CID 119607770
5-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-5-oxopentanoic acid
CID 4949760
3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461281
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 28638195
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
2-ethoxy-N'-[2-(3-methylphenoxy)acetyl]acetohydrazide
CID 17140856
2-[tert-butyl-[2-(3-methylphenoxy)acetyl]amino]acetic acid
CID 79266699
2-[3-[2-(tert-butylamino)-2-oxoethoxy]phenyl]acetic acid
CID 61398227

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[2-(3-methylphenoxy)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-3-[[2-(3-methylphenoxy)acetyl]amino]butanoic acid (CID 64672898) is 3-methyl-3-[[2-(3-methylphenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[[2-(3-methylphenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[[2-(3-methylphenoxy)acetyl]amino]butanoic acid is Cc1cccc(OCC(=O)NC(C)(C)CC(=O)O)c1.
What is the InChIKey of 3-methyl-3-[[2-(3-methylphenoxy)acetyl]amino]butanoic acid?
The InChIKey is AEXIGPHWKCQANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-10-5-4-6-11(7-10)19-9-12(16)15-14(2,3)8-13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-methyl-3-[[2-(3-methylphenoxy)acetyl]amino]butanoic acid?
3-methyl-3-[[2-(3-methylphenoxy)acetyl]amino]butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[2-(3-methylphenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 64672898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).