2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid

C15H17N3O4S — CID 138033239

IUPAC2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid
SMILESCOC(C)(C(=O)O)C(=O)Nc1nnc(Cc2ccc(C)cc2)s1
InChIInChI=1S/C15H17N3O4S/c1-9-4-6-10(7-5-9)8-11-17-18-14(23-11)16-12(19)15(2,22-3)13(20)21/h4-7H,8H2,1-3H3,(H,20,21)(H,16,18,19)
InChIKeyHPJDBVKUZIYGSV-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.87
Rot. Bonds6

About 2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid

2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid (PubChem CID 138033239) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid
PubChem CID138033239
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid
SMILESCOC(C)(C(=O)O)C(=O)Nc1nnc(Cc2ccc(C)cc2)s1
InChIInChI=1S/C15H17N3O4S/c1-9-4-6-10(7-5-9)8-11-17-18-14(23-11)16-12(19)15(2,22-3)13(20)21/h4-7H,8H2,1-3H3,(H,20,21)(H,16,18,19)
InChIKeyHPJDBVKUZIYGSV-UHFFFAOYSA-N
XLogP1.87
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 119777368
2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 170911206
methyl N-[1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 71933404
1-amino-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide;hydrochloride
CID 119777341
3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid
CID 122079786
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 3929087
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 8696893
2-(4-chlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 3394597
1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 75500132
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 603022
2-amino-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pentanamide;hydrochloride
CID 119319962
1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122079781

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid (CID 138033239) is 2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid is COC(C)(C(=O)O)C(=O)Nc1nnc(Cc2ccc(C)cc2)s1.
What is the InChIKey of 2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid?
The InChIKey is HPJDBVKUZIYGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-9-4-6-10(7-5-9)8-11-17-18-14(23-11)16-12(19)15(2,22-3)13(20)21/h4-7H,8H2,1-3H3,(H,20,21)(H,16,18,19).
What are the key properties of 2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid?
2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid has a molecular weight of 335.39 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 138033239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).