(2S)-2-(ethylsulfonylamino)-3-methylbutanoic acid

C7H15NO4S — CID 11356256

IUPAC(2S)-2-(ethylsulfonylamino)-3-methylbutanoic acid
SMILESCCS(=O)(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C7H15NO4S/c1-4-13(11,12)8-6(5(2)3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1
InChIKeyKFGUHWIFCVPAPL-LURJTMIESA-N
MW209.27 g/mol
LogP0.03
Rot. Bonds5

About (2S)-2-(ethylsulfonylamino)-3-methylbutanoic acid

(2S)-2-(ethylsulfonylamino)-3-methylbutanoic acid (PubChem CID 11356256) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is (2S)-2-(ethylsulfonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethylsulfonylamino)-3-methylbutanoic acid
PubChem CID11356256
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name(2S)-2-(ethylsulfonylamino)-3-methylbutanoic acid
SMILESCCS(=O)(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C7H15NO4S/c1-4-13(11,12)8-6(5(2)3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1
InChIKeyKFGUHWIFCVPAPL-LURJTMIESA-N
XLogP0.03
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylsulfonylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(ethylsulfonylamino)-3-methylbutanoic acid (CID 11356256) is (2S)-2-(ethylsulfonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(ethylsulfonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(ethylsulfonylamino)-3-methylbutanoic acid is CCS(=O)(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(ethylsulfonylamino)-3-methylbutanoic acid?
The InChIKey is KFGUHWIFCVPAPL-LURJTMIESA-N. The full InChI is InChI=1S/C7H15NO4S/c1-4-13(11,12)8-6(5(2)3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1.
What are the key properties of (2S)-2-(ethylsulfonylamino)-3-methylbutanoic acid?
(2S)-2-(ethylsulfonylamino)-3-methylbutanoic acid has a molecular weight of 209.27 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylsulfonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 11356256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).