4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid

C15H21NO3 — CID 115163709

IUPAC4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid
SMILESCc1cc(C)c(CN(C)C(=O)CCC(=O)O)cc1C
InChIInChI=1S/C15H21NO3/c1-10-7-12(3)13(8-11(10)2)9-16(4)14(17)5-6-15(18)19/h7-8H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyDIEUWBTYUOQSIW-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.44
Rot. Bonds5

About 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid

4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid (PubChem CID 115163709) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid
PubChem CID115163709
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid
SMILESCc1cc(C)c(CN(C)C(=O)CCC(=O)O)cc1C
InChIInChI=1S/C15H21NO3/c1-10-7-12(3)13(8-11(10)2)9-16(4)14(17)5-6-15(18)19/h7-8H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyDIEUWBTYUOQSIW-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 115167953
4-hydroxy-N-methyl-N-[(2,4,5-trimethylphenyl)methyl]butanamide
CID 115163051
4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115163716
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid
CID 114078387
N-[(2-methoxy-4,5-dimethylphenyl)methyl]-N-methyl-3-sulfanylpropanamide
CID 115167934
N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide
CID 115167975
(2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid
CID 172787778
N-[(2,4-dimethylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139140
4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 94689747
3-amino-N,2-dimethyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 115153746
2-amino-3-hydroxy-N-methyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 115179983
4-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559279

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid (CID 115163709) is 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid is Cc1cc(C)c(CN(C)C(=O)CCC(=O)O)cc1C.
What is the InChIKey of 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is DIEUWBTYUOQSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-7-12(3)13(8-11(10)2)9-16(4)14(17)5-6-15(18)19/h7-8H,5-6,9H2,1-4H3,(H,18,19).
What are the key properties of 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid?
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 115163709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).