2-hydroxy-3-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-2-methylpropanoic acid

C14H16N4O5S — CID 122094679

IUPAC2-hydroxy-3-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-2-methylpropanoic acid
SMILESCOc1ccccc1-c1nnc(NC(=O)NCC(C)(O)C(=O)O)s1
InChIInChI=1S/C14H16N4O5S/c1-14(22,11(19)20)7-15-12(21)16-13-18-17-10(24-13)8-5-3-4-6-9(8)23-2/h3-6,22H,7H2,1-2H3,(H,19,20)(H2,15,16,18,21)
InChIKeyJGXLGXYUNCVJBR-UHFFFAOYSA-N
MW352.37 g/mol
LogP1.17
Rot. Bonds6

About 2-hydroxy-3-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-2-methylpropanoic acid

2-hydroxy-3-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-2-methylpropanoic acid (PubChem CID 122094679) has the molecular formula C14H16N4O5S and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-hydroxy-3-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-2-methylpropanoic acid
PubChem CID122094679
Molecular FormulaC14H16N4O5S
Molecular Weight352.37 g/mol
Exact Mass352.08
IUPAC Name2-hydroxy-3-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-2-methylpropanoic acid
SMILESCOc1ccccc1-c1nnc(NC(=O)NCC(C)(O)C(=O)O)s1
InChIInChI=1S/C14H16N4O5S/c1-14(22,11(19)20)7-15-12(21)16-13-18-17-10(24-13)8-5-3-4-6-9(8)23-2/h3-6,22H,7H2,1-2H3,(H,19,20)(H2,15,16,18,21)
InChIKeyJGXLGXYUNCVJBR-UHFFFAOYSA-N
XLogP1.17
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 977320
1-(4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 1075797
2-(4-fluorophenyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 7096021
4-bromo-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4562211
2-(4-ethylphenoxy)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1382131
2-hydroxy-2-methyl-3-[(2-propan-2-yloxyphenyl)carbamoylamino]propanoic acid
CID 122076220
1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122094681
(2R)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylpropanamide
CID 7121115
1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103218
3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122089146
3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173014
N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide
CID 7096036

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-hydroxy-3-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-2-methylpropanoic acid (CID 122094679) is 2-hydroxy-3-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-hydroxy-3-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-hydroxy-3-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-2-methylpropanoic acid is COc1ccccc1-c1nnc(NC(=O)NCC(C)(O)C(=O)O)s1.
What is the InChIKey of 2-hydroxy-3-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-2-methylpropanoic acid?
The InChIKey is JGXLGXYUNCVJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5S/c1-14(22,11(19)20)7-15-12(21)16-13-18-17-10(24-13)8-5-3-4-6-9(8)23-2/h3-6,22H,7H2,1-2H3,(H,19,20)(H2,15,16,18,21).
What are the key properties of 2-hydroxy-3-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-2-methylpropanoic acid?
2-hydroxy-3-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-2-methylpropanoic acid has a molecular weight of 352.37 g/mol, XLogP of 1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122094679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).