(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid

C13H17NO4S — CID 762307

IUPAC(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-10(2)12(13(15)16)14-19(17,18)9-8-11-6-4-3-5-7-11/h3-10,12,14H,1-2H3,(H,15,16)/b9-8+/t12-/m0/s1
InChIKeyZGJMBMFAJNOKNF-BCPZQOPPSA-N
MW283.35 g/mol
LogP1.69
Rot. Bonds6

About (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid (PubChem CID 762307) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid
PubChem CID762307
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-10(2)12(13(15)16)14-19(17,18)9-8-11-6-4-3-5-7-11/h3-10,12,14H,1-2H3,(H,15,16)/b9-8+/t12-/m0/s1
InChIKeyZGJMBMFAJNOKNF-BCPZQOPPSA-N
XLogP1.69
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid (CID 762307) is (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid?
The InChIKey is ZGJMBMFAJNOKNF-BCPZQOPPSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10(2)12(13(15)16)14-19(17,18)9-8-11-6-4-3-5-7-11/h3-10,12,14H,1-2H3,(H,15,16)/b9-8+/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 762307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).