2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid

C9H17NO5S — CID 64914330

IUPAC2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid
SMILESCC(C)NC(=O)CS(=O)(=O)CC(C)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-6(2)10-8(11)5-16(14,15)4-7(3)9(12)13/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyOYWREYXDDSWRTM-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.35
Rot. Bonds6

About 2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid

2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid (PubChem CID 64914330) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid
PubChem CID64914330
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid
SMILESCC(C)NC(=O)CS(=O)(=O)CC(C)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-6(2)10-8(11)5-16(14,15)4-7(3)9(12)13/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyOYWREYXDDSWRTM-UHFFFAOYSA-N
XLogP-0.35
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid?
The IUPAC name of 2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid (CID 64914330) is 2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid?
The canonical SMILES for 2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid is CC(C)NC(=O)CS(=O)(=O)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid?
The InChIKey is OYWREYXDDSWRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-6(2)10-8(11)5-16(14,15)4-7(3)9(12)13/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid?
2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid has a molecular weight of 251.30 g/mol, XLogP of -0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid is sourced from PubChem (CID 64914330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).