2-[2-[[3-(3-methoxyphenyl)butanoylamino]methyl]-1,3-thiazol-4-yl]acetic acid

C17H20N2O4S — CID 138049554

IUPAC2-[2-[[3-(3-methoxyphenyl)butanoylamino]methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cccc(C(C)CC(=O)NCc2nc(CC(=O)O)cs2)c1
InChIInChI=1S/C17H20N2O4S/c1-11(12-4-3-5-14(7-12)23-2)6-15(20)18-9-16-19-13(10-24-16)8-17(21)22/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyCDPOXKJIIWQCEH-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.59
Rot. Bonds8

About 2-[2-[[3-(3-methoxyphenyl)butanoylamino]methyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[[3-(3-methoxyphenyl)butanoylamino]methyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 138049554) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[2-[[3-(3-methoxyphenyl)butanoylamino]methyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(3-methoxyphenyl)butanoylamino]methyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID138049554
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name2-[2-[[3-(3-methoxyphenyl)butanoylamino]methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cccc(C(C)CC(=O)NCc2nc(CC(=O)O)cs2)c1
InChIInChI=1S/C17H20N2O4S/c1-11(12-4-3-5-14(7-12)23-2)6-15(20)18-9-16-19-13(10-24-16)8-17(21)22/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyCDPOXKJIIWQCEH-UHFFFAOYSA-N
XLogP2.59
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 81264697
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103258113
2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148029
N-[2-(ethylamino)ethyl]-3-(3-methoxyphenyl)butanamide
CID 119508296
2-[2-fluoro-4-[3-(3-methoxyphenyl)butanoylamino]phenyl]acetic acid
CID 122109779
(3R)-N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(3-methoxyphenyl)butanamide
CID 97018455
N-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methoxyphenyl)butanamide
CID 71973986
2-(3-methoxyphenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 110728108
1-[[3-(3-methoxyphenyl)butanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120545023
2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 29132130
2-[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148295
2-[4-[[1-(3-methoxyphenyl)propyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-methylacetamide
CID 154758197

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(3-methoxyphenyl)butanoylamino]methyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[3-(3-methoxyphenyl)butanoylamino]methyl]-1,3-thiazol-4-yl]acetic acid (CID 138049554) is 2-[2-[[3-(3-methoxyphenyl)butanoylamino]methyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(3-methoxyphenyl)butanoylamino]methyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-(3-methoxyphenyl)butanoylamino]methyl]-1,3-thiazol-4-yl]acetic acid is COc1cccc(C(C)CC(=O)NCc2nc(CC(=O)O)cs2)c1.
What is the InChIKey of 2-[2-[[3-(3-methoxyphenyl)butanoylamino]methyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is CDPOXKJIIWQCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-11(12-4-3-5-14(7-12)23-2)6-15(20)18-9-16-19-13(10-24-16)8-17(21)22/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-[2-[[3-(3-methoxyphenyl)butanoylamino]methyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[3-(3-methoxyphenyl)butanoylamino]methyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 348.42 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(3-methoxyphenyl)butanoylamino]methyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 138049554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).