2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid

C17H20N2O4S — CID 45369620

IUPAC2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(-c2nc(CC(=O)NC(C(=O)O)C(C)C)cs2)cc1
InChIInChI=1S/C17H20N2O4S/c1-10(2)15(17(21)22)19-14(20)8-12-9-24-16(18-12)11-4-6-13(23-3)7-5-11/h4-7,9-10,15H,8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyDGXQSVWLMHRPQC-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.59
Rot. Bonds7

About 2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid

2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid (PubChem CID 45369620) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
PubChem CID45369620
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(-c2nc(CC(=O)NC(C(=O)O)C(C)C)cs2)cc1
InChIInChI=1S/C17H20N2O4S/c1-10(2)15(17(21)22)19-14(20)8-12-9-24-16(18-12)11-4-6-13(23-3)7-5-11/h4-7,9-10,15H,8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyDGXQSVWLMHRPQC-UHFFFAOYSA-N
XLogP2.59
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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

(2R)-2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 51808667
(2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 29131539
(2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 142371255
N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 96565118
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 17398411
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 55395310
(2S,3R)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 29131151
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 40820049
(2R)-2-[[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 79009387
(2R)-3-methyl-2-[[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 39165191
(2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 29131429
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 4782945

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid (CID 45369620) is 2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid is COc1ccc(-c2nc(CC(=O)NC(C(=O)O)C(C)C)cs2)cc1.
What is the InChIKey of 2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is DGXQSVWLMHRPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-10(2)15(17(21)22)19-14(20)8-12-9-24-16(18-12)11-4-6-13(23-3)7-5-11/h4-7,9-10,15H,8H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 348.42 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 45369620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).