3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid

C13H17NO3 — CID 82136245

IUPAC3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid
SMILESCc1ccc(C(=O)CN(C)CCC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-10-3-5-11(6-4-10)12(15)9-14(2)8-7-13(16)17/h3-6H,7-9H2,1-2H3,(H,16,17)
InChIKeyAOLRXIKWMQDTGR-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.58
Rot. Bonds6

About 3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid

3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid (PubChem CID 82136245) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid
PubChem CID82136245
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid
SMILESCc1ccc(C(=O)CN(C)CCC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-10-3-5-11(6-4-10)12(15)9-14(2)8-7-13(16)17/h3-6H,7-9H2,1-2H3,(H,16,17)
InChIKeyAOLRXIKWMQDTGR-UHFFFAOYSA-N
XLogP1.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid
CID 82136248
3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
CID 82136255
3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid
CID 82136249
3-[methyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 60988089
3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid
CID 82310408
3-[(4-fluorophenyl)methyl-methylamino]-1-(4-methylphenyl)propan-1-one
CID 62612670
3-[[2-(2,3-dihydro-1H-indol-5-yl)-2-oxoethyl]-methylamino]propanoic acid
CID 82102384
1-(4-hydroxyphenyl)-2-[methyl(propyl)amino]ethanone
CID 43795614
2-[cyclopropyl(methyl)amino]-1-(4-methylphenyl)ethanone
CID 43795012
3-[methyl(2-methylsulfanylethyl)amino]-1-(4-methylphenyl)propan-1-one
CID 112664511
3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid
CID 82324694
3-(N-methylanilino)-1-(4-methylphenyl)propan-1-one
CID 62612961

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid (CID 82136245) is 3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid is Cc1ccc(C(=O)CN(C)CCC(=O)O)cc1.
What is the InChIKey of 3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid?
The InChIKey is AOLRXIKWMQDTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10-3-5-11(6-4-10)12(15)9-14(2)8-7-13(16)17/h3-6H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid?
3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 82136245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).