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

C12H20N4O3S2 — CID 43468518

IUPAC3-methyl-2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid
SMILESCCCSc1nsc(NC(=O)CNC(C(=O)O)C(C)C)n1
InChIInChI=1S/C12H20N4O3S2/c1-4-5-20-12-15-11(21-16-12)14-8(17)6-13-9(7(2)3)10(18)19/h7,9,13H,4-6H2,1-3H3,(H,18,19)(H,14,15,16,17)
InChIKeyBNRZEGORJVHWLE-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.68
Rot. Bonds9

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

3-methyl-2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid (PubChem CID 43468518) has the molecular formula C12H20N4O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-methyl-2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid
PubChem CID43468518
Molecular FormulaC12H20N4O3S2
Molecular Weight332.45 g/mol
Exact Mass332.10
IUPAC Name3-methyl-2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid
SMILESCCCSc1nsc(NC(=O)CNC(C(=O)O)C(C)C)n1
InChIInChI=1S/C12H20N4O3S2/c1-4-5-20-12-15-11(21-16-12)14-8(17)6-13-9(7(2)3)10(18)19/h7,9,13H,4-6H2,1-3H3,(H,18,19)(H,14,15,16,17)
InChIKeyBNRZEGORJVHWLE-UHFFFAOYSA-N
XLogP1.68
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid (CID 43468518) is 3-methyl-2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid is CCCSc1nsc(NC(=O)CNC(C(=O)O)C(C)C)n1.
What is the InChIKey of 3-methyl-2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid?
The InChIKey is BNRZEGORJVHWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S2/c1-4-5-20-12-15-11(21-16-12)14-8(17)6-13-9(7(2)3)10(18)19/h7,9,13H,4-6H2,1-3H3,(H,18,19)(H,14,15,16,17).
What are the key properties of 3-methyl-2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid?
3-methyl-2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid has a molecular weight of 332.45 g/mol, XLogP of 1.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]butanoic acid is sourced from PubChem (CID 43468518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).