2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid

C21H25NO5 — CID 119197642

IUPAC2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(=O)CCCc2ccccc2)cc(OC)c1
InChIInChI=1S/C21H25NO5/c1-26-18-11-17(12-19(13-18)27-2)14-22(15-21(24)25)20(23)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10,14-15H2,1-2H3,(H,24,25)
InChIKeyPEIPZJRZPOLLSQ-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.14
Rot. Bonds10

About 2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid

2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid (PubChem CID 119197642) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid
PubChem CID119197642
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(=O)CCCc2ccccc2)cc(OC)c1
InChIInChI=1S/C21H25NO5/c1-26-18-11-17(12-19(13-18)27-2)14-22(15-21(24)25)20(23)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10,14-15H2,1-2H3,(H,24,25)
InChIKeyPEIPZJRZPOLLSQ-UHFFFAOYSA-N
XLogP3.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dimethoxyphenyl)methyl-[2-(3-methoxyphenyl)acetyl]amino]acetic acid
CID 119197685
2-[(3,5-dimethoxyphenyl)methyl-(3-thiophen-3-ylpropanoyl)amino]acetic acid
CID 119197524
2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid
CID 119197558
2-[(3,5-dimethoxyphenyl)methyl-(2-ethoxyacetyl)amino]acetic acid
CID 119197506
2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid
CID 119197724
2-[[2-(2,6-difluorophenyl)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 120518105
2-[(4-chlorophenyl)methyl-[3-(3-methoxyphenyl)propanoyl]amino]acetic acid
CID 119193500
N-(3-aminopropyl)-N-benzyl-3-(3,5-dimethoxyphenyl)propanamide
CID 120648289
2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid
CID 120518080
2-[(3,5-dimethoxyphenyl)methyl-[2-(2H-indazol-3-yl)acetyl]amino]acetic acid
CID 119197747
2-[benzyl(4-ethoxybutanoyl)amino]acetic acid
CID 119196973
2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 119197704

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid (CID 119197642) is 2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid is COc1cc(CN(CC(=O)O)C(=O)CCCc2ccccc2)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid?
The InChIKey is PEIPZJRZPOLLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-26-18-11-17(12-19(13-18)27-2)14-22(15-21(24)25)20(23)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10,14-15H2,1-2H3,(H,24,25).
What are the key properties of 2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid?
2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid has a molecular weight of 371.43 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid is sourced from PubChem (CID 119197642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).