(2S)-2-benzyl-3-(methylsulfonodiimidoyl)propanoic acid

C11H16N2O2S — CID 5488091

IUPAC(2S)-2-benzyl-3-(methylsulfonodiimidoyl)propanoic acid
SMILES[H]N=S(C)(C[C@@H](Cc1ccccc1)C(=O)O)=N[H]
InChIInChI=1S/C11H16N2O2S/c1-16(12,13)8-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3,(H,14,15)/t10-/m1/s1
InChIKeyFKHYVJWYNYZPCA-SNVBAGLBSA-N
MW240.33 g/mol
LogP2.24
Rot. Bonds5

About (2S)-2-benzyl-3-(methylsulfonodiimidoyl)propanoic acid

(2S)-2-benzyl-3-(methylsulfonodiimidoyl)propanoic acid (PubChem CID 5488091) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is (2S)-2-benzyl-3-(methylsulfonodiimidoyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-(methylsulfonodiimidoyl)propanoic acid
PubChem CID5488091
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name(2S)-2-benzyl-3-(methylsulfonodiimidoyl)propanoic acid
SMILES[H]N=S(C)(C[C@@H](Cc1ccccc1)C(=O)O)=N[H]
InChIInChI=1S/C11H16N2O2S/c1-16(12,13)8-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3,(H,14,15)/t10-/m1/s1
InChIKeyFKHYVJWYNYZPCA-SNVBAGLBSA-N
XLogP2.24
TPSA85.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-(methylsulfonodiimidoyl)propanoic acid?
The IUPAC name of (2S)-2-benzyl-3-(methylsulfonodiimidoyl)propanoic acid (CID 5488091) is (2S)-2-benzyl-3-(methylsulfonodiimidoyl)propanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-(methylsulfonodiimidoyl)propanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-(methylsulfonodiimidoyl)propanoic acid is [H]N=S(C)(C[C@@H](Cc1ccccc1)C(=O)O)=N[H].
What is the InChIKey of (2S)-2-benzyl-3-(methylsulfonodiimidoyl)propanoic acid?
The InChIKey is FKHYVJWYNYZPCA-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-16(12,13)8-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3,(H,14,15)/t10-/m1/s1.
What are the key properties of (2S)-2-benzyl-3-(methylsulfonodiimidoyl)propanoic acid?
(2S)-2-benzyl-3-(methylsulfonodiimidoyl)propanoic acid has a molecular weight of 240.33 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-(methylsulfonodiimidoyl)propanoic acid is sourced from PubChem (CID 5488091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).