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

C12H20N4O3S2 — CID 62820361

IUPAC2-methyl-2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
SMILESCCCSc1nsc(NC(=O)CN(C)C(C)(C)C(=O)O)n1
InChIInChI=1S/C12H20N4O3S2/c1-5-6-20-11-14-10(21-15-11)13-8(17)7-16(4)12(2,3)9(18)19/h5-7H2,1-4H3,(H,18,19)(H,13,14,15,17)
InChIKeyGITNZAVQIKSWEK-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.77
Rot. Bonds8

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

2-methyl-2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid (PubChem CID 62820361) has the molecular formula C12H20N4O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
PubChem CID62820361
Molecular FormulaC12H20N4O3S2
Molecular Weight332.45 g/mol
Exact Mass332.10
IUPAC Name2-methyl-2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
SMILESCCCSc1nsc(NC(=O)CN(C)C(C)(C)C(=O)O)n1
InChIInChI=1S/C12H20N4O3S2/c1-5-6-20-11-14-10(21-15-11)13-8(17)7-16(4)12(2,3)9(18)19/h5-7H2,1-4H3,(H,18,19)(H,13,14,15,17)
InChIKeyGITNZAVQIKSWEK-UHFFFAOYSA-N
XLogP1.77
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid (CID 62820361) is 2-methyl-2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid is CCCSc1nsc(NC(=O)CN(C)C(C)(C)C(=O)O)n1.
What is the InChIKey of 2-methyl-2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid?
The InChIKey is GITNZAVQIKSWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S2/c1-5-6-20-11-14-10(21-15-11)13-8(17)7-16(4)12(2,3)9(18)19/h5-7H2,1-4H3,(H,18,19)(H,13,14,15,17).
What are the key properties of 2-methyl-2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid?
2-methyl-2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid has a molecular weight of 332.45 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid is sourced from PubChem (CID 62820361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).