3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid

C15H21NO3 — CID 82136248

IUPAC3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid
SMILESCC(C)c1ccc(C(=O)CN(C)CCC(=O)O)cc1
InChIInChI=1S/C15H21NO3/c1-11(2)12-4-6-13(7-5-12)14(17)10-16(3)9-8-15(18)19/h4-7,11H,8-10H2,1-3H3,(H,18,19)
InChIKeySGHJCOJYZXSHQW-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.40
Rot. Bonds7

About 3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid

3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid (PubChem CID 82136248) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid
PubChem CID82136248
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid
SMILESCC(C)c1ccc(C(=O)CN(C)CCC(=O)O)cc1
InChIInChI=1S/C15H21NO3/c1-11(2)12-4-6-13(7-5-12)14(17)10-16(3)9-8-15(18)19/h4-7,11H,8-10H2,1-3H3,(H,18,19)
InChIKeySGHJCOJYZXSHQW-UHFFFAOYSA-N
XLogP2.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid
CID 82136245
3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
CID 82136255
3-(N-methyl-4-propan-2-ylanilino)propanoic acid
CID 17244983
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
2-[1-hydroxypropan-2-yl(methyl)amino]-1-(4-propan-2-ylphenyl)ethanone
CID 104552733
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
2-[2-hydroxyethyl(propan-2-yl)amino]-1-(4-propan-2-ylphenyl)ethanone
CID 62030140
2-[(2-amino-2-oxoethyl)-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]acetamide
CID 62923142
2-[ethyl(propan-2-yl)amino]-1-(4-propan-2-ylphenyl)ethanone
CID 43795097
2-(N,4-dimethylanilino)-1-(4-propan-2-ylphenyl)ethanone
CID 63567372
2-[3-(dimethylamino)propyl-ethylamino]-1-(4-propan-2-ylphenyl)ethanone
CID 102995078

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid (CID 82136248) is 3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid is CC(C)c1ccc(C(=O)CN(C)CCC(=O)O)cc1.
What is the InChIKey of 3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid?
The InChIKey is SGHJCOJYZXSHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(2)12-4-6-13(7-5-12)14(17)10-16(3)9-8-15(18)19/h4-7,11H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid?
3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 82136248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).