3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid

C21H25NO5 — CID 119218913

IUPAC3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
SMILESCOc1cc(CCC(=O)NC(c2ccccc2)C(C)C(=O)O)cc(OC)c1
InChIInChI=1S/C21H25NO5/c1-14(21(24)25)20(16-7-5-4-6-8-16)22-19(23)10-9-15-11-17(26-2)13-18(12-15)27-3/h4-8,11-14,20H,9-10H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyVNDWCDBLUAZWIF-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.21
Rot. Bonds9

About 3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid

3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid (PubChem CID 119218913) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
PubChem CID119218913
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
SMILESCOc1cc(CCC(=O)NC(c2ccccc2)C(C)C(=O)O)cc(OC)c1
InChIInChI=1S/C21H25NO5/c1-14(21(24)25)20(16-7-5-4-6-8-16)22-19(23)10-9-15-11-17(26-2)13-18(12-15)27-3/h4-8,11-14,20H,9-10H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyVNDWCDBLUAZWIF-UHFFFAOYSA-N
XLogP3.21
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-methoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218911
2-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-phenylacetic acid
CID 119113378
(2R)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-phenylacetic acid
CID 119367695
3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218761
3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218767
3-(3,5-dimethoxyphenyl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide
CID 46628604
3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218976
2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid
CID 119218621
N-[4-(4-bromophenyl)butan-2-yl]-3-(3,5-dimethoxyphenyl)propanamide
CID 60566570
(2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 99849385
N-[1-(4-bromophenyl)propyl]-3-(3,5-dimethoxyphenyl)propanamide
CID 18110876
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-phenylpropanamide
CID 891641

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid (CID 119218913) is 3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid is COc1cc(CCC(=O)NC(c2ccccc2)C(C)C(=O)O)cc(OC)c1.
What is the InChIKey of 3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is VNDWCDBLUAZWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-14(21(24)25)20(16-7-5-4-6-8-16)22-19(23)10-9-15-11-17(26-2)13-18(12-15)27-3/h4-8,11-14,20H,9-10H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid?
3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 371.43 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 119218913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).