2-[(3,5-dimethoxyphenyl)methyl-(2-thiophen-3-ylpropanoyl)amino]acetic acid

C18H21NO5S — CID 119197582

IUPAC2-[(3,5-dimethoxyphenyl)methyl-(2-thiophen-3-ylpropanoyl)amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(=O)C(C)c2ccsc2)cc(OC)c1
InChIInChI=1S/C18H21NO5S/c1-12(14-4-5-25-11-14)18(22)19(10-17(20)21)9-13-6-15(23-2)8-16(7-13)24-3/h4-8,11-12H,9-10H2,1-3H3,(H,20,21)
InChIKeyOUNOIAVFZYKNBL-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.98
Rot. Bonds8

About 2-[(3,5-dimethoxyphenyl)methyl-(2-thiophen-3-ylpropanoyl)amino]acetic acid

2-[(3,5-dimethoxyphenyl)methyl-(2-thiophen-3-ylpropanoyl)amino]acetic acid (PubChem CID 119197582) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methyl-(2-thiophen-3-ylpropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methyl-(2-thiophen-3-ylpropanoyl)amino]acetic acid
PubChem CID119197582
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name2-[(3,5-dimethoxyphenyl)methyl-(2-thiophen-3-ylpropanoyl)amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(=O)C(C)c2ccsc2)cc(OC)c1
InChIInChI=1S/C18H21NO5S/c1-12(14-4-5-25-11-14)18(22)19(10-17(20)21)9-13-6-15(23-2)8-16(7-13)24-3/h4-8,11-12H,9-10H2,1-3H3,(H,20,21)
InChIKeyOUNOIAVFZYKNBL-UHFFFAOYSA-N
XLogP2.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dimethoxyphenyl)methyl-(3-thiophen-3-ylpropanoyl)amino]acetic acid
CID 119197524
2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid
CID 119197724
2-[(3,5-dimethoxyphenyl)methyl-(2-ethoxyacetyl)amino]acetic acid
CID 119197506
2-[(3,5-dimethoxyphenyl)methyl-[2-(3-methoxyphenyl)acetyl]amino]acetic acid
CID 119197685
2-[(5-chlorothiophene-2-carbonyl)-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 119197465
3-[methyl(2-thiophen-3-ylpropanoyl)amino]propanoic acid
CID 115731293
2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid
CID 119197642
2-[(3,4-dimethoxybenzoyl)-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 119197682
2-[(3,5-dimethoxyphenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]acetic acid
CID 119197706
2-[2-methoxyethyl-[2-(4-methoxyphenyl)propanoyl]amino]acetic acid
CID 119189812
2-[(3,5-dimethoxyphenyl)methyl-(furan-3-carbonyl)amino]acetic acid
CID 119197732
2-[benzyl-[2-(4-methoxyphenoxy)propanoyl]amino]acetic acid
CID 119196968

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-(2-thiophen-3-ylpropanoyl)amino]acetic acid?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-(2-thiophen-3-ylpropanoyl)amino]acetic acid (CID 119197582) is 2-[(3,5-dimethoxyphenyl)methyl-(2-thiophen-3-ylpropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methyl-(2-thiophen-3-ylpropanoyl)amino]acetic acid?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methyl-(2-thiophen-3-ylpropanoyl)amino]acetic acid is COc1cc(CN(CC(=O)O)C(=O)C(C)c2ccsc2)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methyl-(2-thiophen-3-ylpropanoyl)amino]acetic acid?
The InChIKey is OUNOIAVFZYKNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12(14-4-5-25-11-14)18(22)19(10-17(20)21)9-13-6-15(23-2)8-16(7-13)24-3/h4-8,11-12H,9-10H2,1-3H3,(H,20,21).
What are the key properties of 2-[(3,5-dimethoxyphenyl)methyl-(2-thiophen-3-ylpropanoyl)amino]acetic acid?
2-[(3,5-dimethoxyphenyl)methyl-(2-thiophen-3-ylpropanoyl)amino]acetic acid has a molecular weight of 363.44 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methyl-(2-thiophen-3-ylpropanoyl)amino]acetic acid is sourced from PubChem (CID 119197582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).