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

C18H28N2O3 — CID 122120137

IUPAC2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]propanoic acid
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CN(C)CC(C)C(=O)O
InChIInChI=1S/C18H28N2O3/c1-5-10-20(12-16-8-6-14(2)7-9-16)17(21)13-19(4)11-15(3)18(22)23/h6-9,15H,5,10-13H2,1-4H3,(H,22,23)
InChIKeyHCANMAOBLMHJMQ-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.39
Rot. Bonds9

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

2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]propanoic acid (PubChem CID 122120137) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]propanoic acid
PubChem CID122120137
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]propanoic acid
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CN(C)CC(C)C(=O)O
InChIInChI=1S/C18H28N2O3/c1-5-10-20(12-16-8-6-14(2)7-9-16)17(21)13-19(4)11-15(3)18(22)23/h6-9,15H,5,10-13H2,1-4H3,(H,22,23)
InChIKeyHCANMAOBLMHJMQ-UHFFFAOYSA-N
XLogP2.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid
CID 82323323
2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid
CID 82323566
N-methyl-4-[[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]methyl]benzamide
CID 9125001
3-amino-N-[(4-methylphenyl)methyl]-N-propylbutanamide
CID 54869448
N-cyclopropyl-2-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]acetamide
CID 8910208
2-(methylamino)-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 60686287
2-methyl-3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid
CID 82325608
2-methyl-3-[(2-phenylacetyl)-propylamino]propanoic acid
CID 82325138
2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82328907
2-amino-3-methyl-N-[(4-methylphenyl)methyl]-N-propylbutanamide
CID 54869423
3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82323385
2-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 112800275

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]propanoic acid (CID 122120137) is 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]propanoic acid is CCCN(Cc1ccc(C)cc1)C(=O)CN(C)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is HCANMAOBLMHJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-10-20(12-16-8-6-14(2)7-9-16)17(21)13-19(4)11-15(3)18(22)23/h6-9,15H,5,10-13H2,1-4H3,(H,22,23).
What are the key properties of 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]propanoic acid?
2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 320.43 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 122120137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).