2-amino-3-methyl-2-propan-2-ylsulfinylbutanoic acid

C8H17NO3S — CID 19690335

IUPAC2-amino-3-methyl-2-propan-2-ylsulfinylbutanoic acid
SMILESCC(C)S(=O)C(N)(C(=O)O)C(C)C
InChIInChI=1S/C8H17NO3S/c1-5(2)8(9,7(10)11)13(12)6(3)4/h5-6H,9H2,1-4H3,(H,10,11)
InChIKeyUWQUPCDVMHCFOE-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.54
Rot. Bonds4

About 2-amino-3-methyl-2-propan-2-ylsulfinylbutanoic acid

2-amino-3-methyl-2-propan-2-ylsulfinylbutanoic acid (PubChem CID 19690335) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 2-amino-3-methyl-2-propan-2-ylsulfinylbutanoic acid.

Molecular Properties

Compound Name2-amino-3-methyl-2-propan-2-ylsulfinylbutanoic acid
PubChem CID19690335
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name2-amino-3-methyl-2-propan-2-ylsulfinylbutanoic acid
SMILESCC(C)S(=O)C(N)(C(=O)O)C(C)C
InChIInChI=1S/C8H17NO3S/c1-5(2)8(9,7(10)11)13(12)6(3)4/h5-6H,9H2,1-4H3,(H,10,11)
InChIKeyUWQUPCDVMHCFOE-UHFFFAOYSA-N
XLogP0.54
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-2-propan-2-ylsulfinylbutanoic acid?
The IUPAC name of 2-amino-3-methyl-2-propan-2-ylsulfinylbutanoic acid (CID 19690335) is 2-amino-3-methyl-2-propan-2-ylsulfinylbutanoic acid.
What is the SMILES notation for 2-amino-3-methyl-2-propan-2-ylsulfinylbutanoic acid?
The canonical SMILES for 2-amino-3-methyl-2-propan-2-ylsulfinylbutanoic acid is CC(C)S(=O)C(N)(C(=O)O)C(C)C.
What is the InChIKey of 2-amino-3-methyl-2-propan-2-ylsulfinylbutanoic acid?
The InChIKey is UWQUPCDVMHCFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-5(2)8(9,7(10)11)13(12)6(3)4/h5-6H,9H2,1-4H3,(H,10,11).
What are the key properties of 2-amino-3-methyl-2-propan-2-ylsulfinylbutanoic acid?
2-amino-3-methyl-2-propan-2-ylsulfinylbutanoic acid has a molecular weight of 207.29 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-2-propan-2-ylsulfinylbutanoic acid is sourced from PubChem (CID 19690335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).