(2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid

C12H19N3O4S — CID 91620907

IUPAC(2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NN[C@@H](CN)C(=O)O)c(C)c1
InChIInChI=1S/C12H19N3O4S/c1-7-4-8(2)11(9(3)5-7)20(18,19)15-14-10(6-13)12(16)17/h4-5,10,14-15H,6,13H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyWBSKHJRZEUFXAJ-JTQLQIEISA-N
MW301.37 g/mol
LogP-0.19
Rot. Bonds6

About (2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid

(2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid (PubChem CID 91620907) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is (2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid
PubChem CID91620907
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name(2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NN[C@@H](CN)C(=O)O)c(C)c1
InChIInChI=1S/C12H19N3O4S/c1-7-4-8(2)11(9(3)5-7)20(18,19)15-14-10(6-13)12(16)17/h4-5,10,14-15H,6,13H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyWBSKHJRZEUFXAJ-JTQLQIEISA-N
XLogP-0.19
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 20677610
N-[(2S)-1-aminopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 68919996
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291
(2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
CID 104933998
2-amino-1-(2,4,6-trimethylphenyl)sulfonylethanol
CID 117037386
(2R)-3-(benzylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45270951
3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
CID 43468075
methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
CID 7371416
2-oxo-N-propan-2-yl-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]acetamide
CID 17421400
(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid
CID 107326445
methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate
CID 18660422
(2R)-2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]propanoic acid
CID 119370391

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid?
The IUPAC name of (2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid (CID 91620907) is (2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid.
What is the SMILES notation for (2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid?
The canonical SMILES for (2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid is Cc1cc(C)c(S(=O)(=O)NN[C@@H](CN)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid?
The InChIKey is WBSKHJRZEUFXAJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-7-4-8(2)11(9(3)5-7)20(18,19)15-14-10(6-13)12(16)17/h4-5,10,14-15H,6,13H2,1-3H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid?
(2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid has a molecular weight of 301.37 g/mol, XLogP of -0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid is sourced from PubChem (CID 91620907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).