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

C15H21NO3 — CID 55086579

IUPAC2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C15H21NO3/c1-5-13(15(18)19)16(4)14(17)9-12-8-10(2)6-7-11(12)3/h6-8,13H,5,9H2,1-4H3,(H,18,19)
InChIKeyNVDLDXGYIKERPA-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.17
Rot. Bonds5

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

2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]butanoic acid (PubChem CID 55086579) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]butanoic acid
PubChem CID55086579
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C15H21NO3/c1-5-13(15(18)19)16(4)14(17)9-12-8-10(2)6-7-11(12)3/h6-8,13H,5,9H2,1-4H3,(H,18,19)
InChIKeyNVDLDXGYIKERPA-UHFFFAOYSA-N
XLogP2.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

2-(2,5-dimethylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 112704730
N-(1-aminopropan-2-yl)-2-(2,5-dimethylphenyl)-N-methylacetamide;hydrochloride
CID 119584413
2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]acetic acid
CID 62538496
2-(2,5-dimethylphenyl)-N-methylacetohydrazide
CID 116844756
2-[[2-(2,5-dimethylphenyl)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132657067
2-(2,5-dimethylphenyl)-N-(4-hydroxyphenyl)-N-methylacetamide
CID 62539015
2-[(2,5-dimethylphenyl)methoxy]butanoic acid
CID 91576786
N-(2-bromopropyl)-2-(2,5-dimethylphenyl)-N-methylacetamide
CID 80666132
2-(2,5-dimethylphenyl)-N-[1-(3-hydroxyphenyl)ethyl]-N-methylacetamide
CID 71859784
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid
CID 62538173
3-(2,5-dimethylphenyl)-1,1-diethoxypropan-2-one
CID 79496033
2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid
CID 105355615

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]butanoic acid?
The IUPAC name of 2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]butanoic acid (CID 55086579) is 2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]butanoic acid.
What is the SMILES notation for 2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]butanoic acid?
The canonical SMILES for 2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)Cc1cc(C)ccc1C.
What is the InChIKey of 2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]butanoic acid?
The InChIKey is NVDLDXGYIKERPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-13(15(18)19)16(4)14(17)9-12-8-10(2)6-7-11(12)3/h6-8,13H,5,9H2,1-4H3,(H,18,19).
What are the key properties of 2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]butanoic acid?
2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]butanoic acid is sourced from PubChem (CID 55086579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).