2-benzyl-3-[3-(2,5-dimethoxyphenyl)propanoylamino]propanoic acid

C21H25NO5 — CID 119233953

IUPAC2-benzyl-3-[3-(2,5-dimethoxyphenyl)propanoylamino]propanoic acid
SMILESCOc1ccc(OC)c(CCC(=O)NCC(Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C21H25NO5/c1-26-18-9-10-19(27-2)16(13-18)8-11-20(23)22-14-17(21(24)25)12-15-6-4-3-5-7-15/h3-7,9-10,13,17H,8,11-12,14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyNCDACIZIBGEKPC-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.70
Rot. Bonds10

About 2-benzyl-3-[3-(2,5-dimethoxyphenyl)propanoylamino]propanoic acid

2-benzyl-3-[3-(2,5-dimethoxyphenyl)propanoylamino]propanoic acid (PubChem CID 119233953) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-benzyl-3-[3-(2,5-dimethoxyphenyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[3-(2,5-dimethoxyphenyl)propanoylamino]propanoic acid
PubChem CID119233953
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name2-benzyl-3-[3-(2,5-dimethoxyphenyl)propanoylamino]propanoic acid
SMILESCOc1ccc(OC)c(CCC(=O)NCC(Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C21H25NO5/c1-26-18-9-10-19(27-2)16(13-18)8-11-20(23)22-14-17(21(24)25)12-15-6-4-3-5-7-15/h3-7,9-10,13,17H,8,11-12,14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyNCDACIZIBGEKPC-UHFFFAOYSA-N
XLogP2.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253559
3-(2,5-dimethoxyphenyl)-N-(2-hydroxypropyl)propanamide
CID 78855932
2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119232164
3-(2,5-dimethoxyphenyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120650953
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 22691311
N-(2-acetamidoethyl)-3-(2,5-dimethoxyphenyl)propanamide
CID 38004607
N-(2-aminoethyl)-3-(2,5-dimethoxyphenyl)propanamide
CID 94690716
N-(2-hydroxy-3-phenylpropyl)-3-(3-methoxyphenyl)propanamide
CID 111102377
2-[3-[3-(2,5-dimethoxyphenyl)propanoylamino]phenyl]acetic acid
CID 119352036
3-(2,5-dimethoxyphenyl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide
CID 38501975
2-benzyl-3-[[2-(4-ethoxyphenoxy)acetyl]amino]propanoic acid
CID 119233936
2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533146

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[3-(2,5-dimethoxyphenyl)propanoylamino]propanoic acid?
The IUPAC name of 2-benzyl-3-[3-(2,5-dimethoxyphenyl)propanoylamino]propanoic acid (CID 119233953) is 2-benzyl-3-[3-(2,5-dimethoxyphenyl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[3-(2,5-dimethoxyphenyl)propanoylamino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[3-(2,5-dimethoxyphenyl)propanoylamino]propanoic acid is COc1ccc(OC)c(CCC(=O)NCC(Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-benzyl-3-[3-(2,5-dimethoxyphenyl)propanoylamino]propanoic acid?
The InChIKey is NCDACIZIBGEKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-26-18-9-10-19(27-2)16(13-18)8-11-20(23)22-14-17(21(24)25)12-15-6-4-3-5-7-15/h3-7,9-10,13,17H,8,11-12,14H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-benzyl-3-[3-(2,5-dimethoxyphenyl)propanoylamino]propanoic acid?
2-benzyl-3-[3-(2,5-dimethoxyphenyl)propanoylamino]propanoic acid has a molecular weight of 371.43 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[3-(2,5-dimethoxyphenyl)propanoylamino]propanoic acid is sourced from PubChem (CID 119233953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).