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

C22H27NO4 — CID 120687688

IUPAC2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCCC(C(=O)NCC(Cc1cccc(C)c1)C(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C22H27NO4/c1-4-20(17-8-10-19(27-3)11-9-17)21(24)23-14-18(22(25)26)13-16-7-5-6-15(2)12-16/h5-12,18,20H,4,13-14H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyQXDGCPPZJJLTPU-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.56
Rot. Bonds9

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

2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 120687688) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID120687688
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCCC(C(=O)NCC(Cc1cccc(C)c1)C(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C22H27NO4/c1-4-20(17-8-10-19(27-3)11-9-17)21(24)23-14-18(22(25)26)13-16-7-5-6-15(2)12-16/h5-12,18,20H,4,13-14H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyQXDGCPPZJJLTPU-UHFFFAOYSA-N
XLogP3.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-3-(3-methylphenyl)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

(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243234
2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243018
2-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242818
1-(4-methoxyphenyl)-2-(3-methylphenyl)ethanol
CID 60798818
2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid
CID 119233945
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
methyl 2-[[[2-amino-2-(4-methylphenyl)acetyl]amino]methyl]-3-(3-methylphenyl)propanoate
CID 120668341
2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid
CID 119243175
2-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243277
2-[[(2-methylcyclopropanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 71915487

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-3-(3-methylphenyl)propanoic acid (CID 120687688) is 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-3-(3-methylphenyl)propanoic acid is CCC(C(=O)NCC(Cc1cccc(C)c1)C(=O)O)c1ccc(OC)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is QXDGCPPZJJLTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-20(17-8-10-19(27-3)11-9-17)21(24)23-14-18(22(25)26)13-16-7-5-6-15(2)12-16/h5-12,18,20H,4,13-14H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 369.46 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 120687688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).