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

C21H25NO3 — CID 119218621

IUPAC2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid
SMILESCc1ccc(CCCC(=O)NC(c2ccccc2)C(C)C(=O)O)cc1
InChIInChI=1S/C21H25NO3/c1-15-11-13-17(14-12-15)7-6-10-19(23)22-20(16(2)21(24)25)18-8-4-3-5-9-18/h3-5,8-9,11-14,16,20H,6-7,10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyXQMSMVSYBXPHHQ-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.90
Rot. Bonds8

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

2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid (PubChem CID 119218621) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid
PubChem CID119218621
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid
SMILESCc1ccc(CCCC(=O)NC(c2ccccc2)C(C)C(=O)O)cc1
InChIInChI=1S/C21H25NO3/c1-15-11-13-17(14-12-15)7-6-10-19(23)22-20(16(2)21(24)25)18-8-4-3-5-9-18/h3-5,8-9,11-14,16,20H,6-7,10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyXQMSMVSYBXPHHQ-UHFFFAOYSA-N
XLogP3.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218761
3-[3-(4-methoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218911
3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219112
(2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 99849385
3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218976
3-(4-methylphenyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]propanamide
CID 28578275
3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 120522235
3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218913
3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid
CID 119219119
2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119218736
3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119219157
2-methyl-3-[4-(4-methylphenyl)butanoylamino]propanoic acid
CID 119236583

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid (CID 119218621) is 2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid is Cc1ccc(CCCC(=O)NC(c2ccccc2)C(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid?
The InChIKey is XQMSMVSYBXPHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15-11-13-17(14-12-15)7-6-10-19(23)22-20(16(2)21(24)25)18-8-4-3-5-9-18/h3-5,8-9,11-14,16,20H,6-7,10H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid?
2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 119218621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).