2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid

C17H20N2O5S — CID 119197724

IUPAC2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(=O)CCc2nccs2)cc(OC)c1
InChIInChI=1S/C17H20N2O5S/c1-23-13-7-12(8-14(9-13)24-2)10-19(11-17(21)22)16(20)4-3-15-18-5-6-25-15/h5-9H,3-4,10-11H2,1-2H3,(H,21,22)
InChIKeyNBGITWDYVVSTRU-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.21
Rot. Bonds9

About 2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid

2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid (PubChem CID 119197724) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid
PubChem CID119197724
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)C(=O)CCc2nccs2)cc(OC)c1
InChIInChI=1S/C17H20N2O5S/c1-23-13-7-12(8-14(9-13)24-2)10-19(11-17(21)22)16(20)4-3-15-18-5-6-25-15/h5-9H,3-4,10-11H2,1-2H3,(H,21,22)
InChIKeyNBGITWDYVVSTRU-UHFFFAOYSA-N
XLogP2.21
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(4-phenylbutanoyl)amino]acetic acid
CID 119197642
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-(3,5-dimethoxyphenyl)propanoyl-(2-methoxyethyl)amino]acetic acid
CID 119189335
2-[(3,5-dimethoxyphenyl)methyl-[3-(1H-indol-5-yl)propanoyl]amino]acetic acid
CID 120518080
2-[(3,5-dimethoxyphenyl)methyl-[2-(3-methoxyphenyl)acetyl]amino]acetic acid
CID 119197685
2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 119197704
2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid
CID 119197613
2-[(3,5-dimethoxyphenyl)methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid
CID 119197598
2-[(3,5-dimethoxyphenyl)methyl-(4-ethylthiadiazole-5-carbonyl)amino]acetic acid
CID 119197735
2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid
CID 120518117

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid (CID 119197724) is 2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid is COc1cc(CN(CC(=O)O)C(=O)CCc2nccs2)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid?
The InChIKey is NBGITWDYVVSTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-23-13-7-12(8-14(9-13)24-2)10-19(11-17(21)22)16(20)4-3-15-18-5-6-25-15/h5-9H,3-4,10-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid?
2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid has a molecular weight of 364.42 g/mol, XLogP of 2.21, 9 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-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 119197724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).