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

C15H21NO3 — CID 82323323

IUPAC2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid
SMILESCCC(=O)N(Cc1ccc(C)cc1)CC(C)C(=O)O
InChIInChI=1S/C15H21NO3/c1-4-14(17)16(9-12(3)15(18)19)10-13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyXDIFXOZKEBRXIO-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.45
Rot. Bonds6

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

2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid (PubChem CID 82323323) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid
PubChem CID82323323
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid
SMILESCCC(=O)N(Cc1ccc(C)cc1)CC(C)C(=O)O
InChIInChI=1S/C15H21NO3/c1-4-14(17)16(9-12(3)15(18)19)10-13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyXDIFXOZKEBRXIO-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid
CID 82323322
(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
CID 95537487
2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid
CID 82323566
2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82323325
2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]propanoic acid
CID 122120137
3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 82324405
3-[(2-methoxyacetyl)-[(4-methoxyphenyl)methyl]amino]-2-methylpropanoic acid
CID 82325734
2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82328907
3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid
CID 62826480
2-methyl-3-[propanoyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82323327
2-methyl-3-[2-methylpropyl(propanoyl)amino]propanoic acid
CID 82323302
3-[ethyl-[3-(4-methylphenoxy)propanoyl]amino]-2-methylpropanoic acid
CID 62827385

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid (CID 82323323) is 2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid is CCC(=O)N(Cc1ccc(C)cc1)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid?
The InChIKey is XDIFXOZKEBRXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-14(17)16(9-12(3)15(18)19)10-13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of 2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid?
2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid is sourced from PubChem (CID 82323323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).