methyl 3-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate

C12H20N2O5S2 — CID 60984671

IUPACmethyl 3-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)S(=O)(=O)c1sc(=O)[nH]c1C
InChIInChI=1S/C12H20N2O5S2/c1-8(2)7-14(6-5-10(15)19-4)21(17,18)11-9(3)13-12(16)20-11/h8H,5-7H2,1-4H3,(H,13,16)
InChIKeyKPZBHVQPZXUKNV-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.95
Rot. Bonds7

About methyl 3-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate

methyl 3-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate (PubChem CID 60984671) has the molecular formula C12H20N2O5S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is methyl 3-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate
PubChem CID60984671
Molecular FormulaC12H20N2O5S2
Molecular Weight336.44 g/mol
Exact Mass336.08
IUPAC Namemethyl 3-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)S(=O)(=O)c1sc(=O)[nH]c1C
InChIInChI=1S/C12H20N2O5S2/c1-8(2)7-14(6-5-10(15)19-4)21(17,18)11-9(3)13-12(16)20-11/h8H,5-7H2,1-4H3,(H,13,16)
InChIKeyKPZBHVQPZXUKNV-UHFFFAOYSA-N
XLogP0.95
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate (CID 60984671) is methyl 3-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)S(=O)(=O)c1sc(=O)[nH]c1C.
What is the InChIKey of methyl 3-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate?
The InChIKey is KPZBHVQPZXUKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S2/c1-8(2)7-14(6-5-10(15)19-4)21(17,18)11-9(3)13-12(16)20-11/h8H,5-7H2,1-4H3,(H,13,16).
What are the key properties of methyl 3-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate?
methyl 3-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate has a molecular weight of 336.44 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 60984671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).