2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid

C11H17N3O3S3 — CID 81227681

IUPAC2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid
SMILESCCCSc1nsc(NC(=O)CSC(C)(C)C(=O)O)n1
InChIInChI=1S/C11H17N3O3S3/c1-4-5-18-10-13-9(20-14-10)12-7(15)6-19-11(2,3)8(16)17/h4-6H2,1-3H3,(H,16,17)(H,12,13,14,15)
InChIKeyKXGYVHQHPCQBSM-UHFFFAOYSA-N
MW335.48 g/mol
LogP2.58
Rot. Bonds8

About 2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid

2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid (PubChem CID 81227681) has the molecular formula C11H17N3O3S3 and a molecular weight of 335.48 g/mol. Its IUPAC name is 2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid
PubChem CID81227681
Molecular FormulaC11H17N3O3S3
Molecular Weight335.48 g/mol
Exact Mass335.04
IUPAC Name2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid
SMILESCCCSc1nsc(NC(=O)CSC(C)(C)C(=O)O)n1
InChIInChI=1S/C11H17N3O3S3/c1-4-5-18-10-13-9(20-14-10)12-7(15)6-19-11(2,3)8(16)17/h4-6H2,1-3H3,(H,16,17)(H,12,13,14,15)
InChIKeyKXGYVHQHPCQBSM-UHFFFAOYSA-N
XLogP2.58
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid with MolForge

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Related Compounds

2-methyl-2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
CID 62820361
2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid
CID 43466001
3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid
CID 105354041
(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 130612870
2-(3-hydroxyazetidin-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 63282354
3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
CID 61010943
2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid
CID 60839634
ethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate
CID 41433376
2-(3-amino-4-methylpyrrolidin-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 103577112
2-methyl-2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 81223615
2-(4-formyltriazol-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 66214373
2-(2-methylpiperazin-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 62672812

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid (CID 81227681) is 2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid is CCCSc1nsc(NC(=O)CSC(C)(C)C(=O)O)n1.
What is the InChIKey of 2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid?
The InChIKey is KXGYVHQHPCQBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S3/c1-4-5-18-10-13-9(20-14-10)12-7(15)6-19-11(2,3)8(16)17/h4-6H2,1-3H3,(H,16,17)(H,12,13,14,15).
What are the key properties of 2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid?
2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid has a molecular weight of 335.48 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 81227681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).