2-[[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-4-methylpentanoic acid

C12H20N2O4S2 — CID 120660571

IUPAC2-[[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-4-methylpentanoic acid
SMILESCc1nc(C)c(S(=O)(=O)NCC(CC(C)C)C(=O)O)s1
InChIInChI=1S/C12H20N2O4S2/c1-7(2)5-10(11(15)16)6-13-20(17,18)12-8(3)14-9(4)19-12/h7,10,13H,5-6H2,1-4H3,(H,15,16)
InChIKeyYSMWOPHXBNNZIG-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.79
Rot. Bonds7

About 2-[[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-4-methylpentanoic acid

2-[[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-4-methylpentanoic acid (PubChem CID 120660571) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-4-methylpentanoic acid
PubChem CID120660571
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC Name2-[[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-4-methylpentanoic acid
SMILESCc1nc(C)c(S(=O)(=O)NCC(CC(C)C)C(=O)O)s1
InChIInChI=1S/C12H20N2O4S2/c1-7(2)5-10(11(15)16)6-13-20(17,18)12-8(3)14-9(4)19-12/h7,10,13H,5-6H2,1-4H3,(H,15,16)
InChIKeyYSMWOPHXBNNZIG-UHFFFAOYSA-N
XLogP1.79
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-4-methylpentanoic acid (CID 120660571) is 2-[[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-4-methylpentanoic acid is Cc1nc(C)c(S(=O)(=O)NCC(CC(C)C)C(=O)O)s1.
What is the InChIKey of 2-[[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-4-methylpentanoic acid?
The InChIKey is YSMWOPHXBNNZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-7(2)5-10(11(15)16)6-13-20(17,18)12-8(3)14-9(4)19-12/h7,10,13H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 2-[[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-4-methylpentanoic acid?
2-[[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-4-methylpentanoic acid has a molecular weight of 320.44 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 120660571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).