4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid

C15H21NO3 — CID 110834563

IUPAC4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid
SMILESCc1cc(C)cc(CC(=O)N(C)CCCC(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-11-7-12(2)9-13(8-11)10-14(17)16(3)6-4-5-15(18)19/h7-9H,4-6,10H2,1-3H3,(H,18,19)
InChIKeyVDOWABWLUXSFLA-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.17
Rot. Bonds6

About 4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid

4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid (PubChem CID 110834563) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid
PubChem CID110834563
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid
SMILESCc1cc(C)cc(CC(=O)N(C)CCCC(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-11-7-12(2)9-13(8-11)10-14(17)16(3)6-4-5-15(18)19/h7-9H,4-6,10H2,1-3H3,(H,18,19)
InChIKeyVDOWABWLUXSFLA-UHFFFAOYSA-N
XLogP2.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid
CID 43329651
4-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-methylamino]butanoic acid
CID 43240409
4-[[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
CID 119172859
4-[methyl-(2-pyridin-3-ylacetyl)amino]butanoic acid
CID 62691218
4-[methyl-[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]butanoic acid
CID 43092357
4-[methyl-[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]butanoic acid
CID 110836962
4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid
CID 115341281
2-(3,5-dimethylphenyl)acetic acid;ethane
CID 143170600
4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240383
4-[methyl-[2-(3-methylphenoxy)acetyl]amino]butanoic acid
CID 43240315
4-[methyl-(4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 110836782
4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid
CID 43092874

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid (CID 110834563) is 4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid is Cc1cc(C)cc(CC(=O)N(C)CCCC(=O)O)c1.
What is the InChIKey of 4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid?
The InChIKey is VDOWABWLUXSFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-7-12(2)9-13(8-11)10-14(17)16(3)6-4-5-15(18)19/h7-9H,4-6,10H2,1-3H3,(H,18,19).
What are the key properties of 4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid?
4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid is sourced from PubChem (CID 110834563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).