2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid

C12H15N3O6S — CID 102349331

IUPAC2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCC(=O)N[C@H](CO)C(=O)N/N=C\c1ccccc1S(=O)(=O)O
InChIInChI=1S/C12H15N3O6S/c1-8(17)14-10(7-16)12(18)15-13-6-9-4-2-3-5-11(9)22(19,20)21/h2-6,10,16H,7H2,1H3,(H,14,17)(H,15,18)(H,19,20,21)/b13-6-/t10-/m1/s1
InChIKeyUKPNFTFSLRDLLO-YRVKEHPISA-N
MW329.33 g/mol
LogP-1.12
Rot. Bonds6

About 2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid

2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 102349331) has the molecular formula C12H15N3O6S and a molecular weight of 329.33 g/mol. Its IUPAC name is 2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid
PubChem CID102349331
Molecular FormulaC12H15N3O6S
Molecular Weight329.33 g/mol
Exact Mass329.07
IUPAC Name2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCC(=O)N[C@H](CO)C(=O)N/N=C\c1ccccc1S(=O)(=O)O
InChIInChI=1S/C12H15N3O6S/c1-8(17)14-10(7-16)12(18)15-13-6-9-4-2-3-5-11(9)22(19,20)21/h2-6,10,16H,7H2,1H3,(H,14,17)(H,15,18)(H,19,20,21)/b13-6-/t10-/m1/s1
InChIKeyUKPNFTFSLRDLLO-YRVKEHPISA-N
XLogP-1.12
TPSA145.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(Z)-(acetylhydrazinylidene)methyl]benzenesulfonic acid
CID 6113992
sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid
CID 54605533
tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 71594176
3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid
CID 88896863
(2R)-2-anilino-N-[(E)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 135764360
(2S)-2-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135688184
benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 126008430
(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]hexanamide
CID 136810471
(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
CID 137081024
benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 126006025
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide
CID 71575926
tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 126007067

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of 2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 102349331) is 2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid is CC(=O)N[C@H](CO)C(=O)N/N=C\c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is UKPNFTFSLRDLLO-YRVKEHPISA-N. The full InChI is InChI=1S/C12H15N3O6S/c1-8(17)14-10(7-16)12(18)15-13-6-9-4-2-3-5-11(9)22(19,20)21/h2-6,10,16H,7H2,1H3,(H,14,17)(H,15,18)(H,19,20,21)/b13-6-/t10-/m1/s1.
What are the key properties of 2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid?
2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 329.33 g/mol, XLogP of -1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[(2R)-2-acetamido-3-hydroxypropanoyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 102349331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).