2-[(3,5-dimethoxyphenyl)methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid

C16H20N2O6S — CID 119197598

IUPAC2-[(3,5-dimethoxyphenyl)methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(=O)CN2CSCC2=O)cc(OC)c1
InChIInChI=1S/C16H20N2O6S/c1-23-12-3-11(4-13(5-12)24-2)6-17(8-16(21)22)14(19)7-18-10-25-9-15(18)20/h3-5H,6-10H2,1-2H3,(H,21,22)
InChIKeyNCPAYIADEPWNTM-UHFFFAOYSA-N
MW368.41 g/mol
LogP0.65
Rot. Bonds8

About 2-[(3,5-dimethoxyphenyl)methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid

2-[(3,5-dimethoxyphenyl)methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid (PubChem CID 119197598) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid
PubChem CID119197598
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name2-[(3,5-dimethoxyphenyl)methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(=O)CN2CSCC2=O)cc(OC)c1
InChIInChI=1S/C16H20N2O6S/c1-23-12-3-11(4-13(5-12)24-2)6-17(8-16(21)22)14(19)7-18-10-25-9-15(18)20/h3-5H,6-10H2,1-2H3,(H,21,22)
InChIKeyNCPAYIADEPWNTM-UHFFFAOYSA-N
XLogP0.65
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-(3,5-dimethoxyphenyl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 9096790
2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid
CID 119197642
2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid
CID 119197724
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-[3-(oxolan-2-yl)propanoyl]amino]acetic acid
CID 119197613
2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid
CID 120518117
2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 119197704
2-[[2-(2,6-difluorophenyl)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 120518105
2-[(3,5-dimethoxyphenyl)methyl-(5-methyloxolane-2-carbonyl)amino]acetic acid
CID 120518081

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid (CID 119197598) is 2-[(3,5-dimethoxyphenyl)methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid is COc1cc(CN(CC(=O)O)C(=O)CN2CSCC2=O)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid?
The InChIKey is NCPAYIADEPWNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-23-12-3-11(4-13(5-12)24-2)6-17(8-16(21)22)14(19)7-18-10-25-9-15(18)20/h3-5H,6-10H2,1-2H3,(H,21,22).
What are the key properties of 2-[(3,5-dimethoxyphenyl)methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid?
2-[(3,5-dimethoxyphenyl)methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid has a molecular weight of 368.41 g/mol, XLogP of 0.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 119197598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).