disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride

C9H13NNa2O6S — CID 174818763

IUPACdisodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride
SMILESN[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C9H11NO6S.2Na.2H/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15;;;;/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15);;;;/q;2*+1;2*-1/t8-;;;;/m0..../s1
InChIKeyWISZAHINLMTTFN-USHJOAKVSA-N
MW309.25 g/mol
LogP-5.94
Rot. Bonds5

About disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride

disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride (PubChem CID 174818763) has the molecular formula C9H13NNa2O6S and a molecular weight of 309.25 g/mol. Its IUPAC name is disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride.

Molecular Properties

Compound Namedisodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride
PubChem CID174818763
Molecular FormulaC9H13NNa2O6S
Molecular Weight309.25 g/mol
Exact Mass309.03
IUPAC Namedisodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride
SMILESN[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C9H11NO6S.2Na.2H/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15;;;;/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15);;;;/q;2*+1;2*-1/t8-;;;;/m0..../s1
InChIKeyWISZAHINLMTTFN-USHJOAKVSA-N
XLogP-5.94
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 5-5.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine
CID 174666785
sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate
CID 90477918
2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 130202342
(2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid
CID 131769814
(2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid
CID 163973017
2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid
CID 51049475
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride
CID 175411627
(2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid
CID 118391030
[4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 175201724
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride?
The IUPAC name of disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride (CID 174818763) is disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride.
What is the SMILES notation for disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride?
The canonical SMILES for disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride is N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride?
The InChIKey is WISZAHINLMTTFN-USHJOAKVSA-N. The full InChI is InChI=1S/C9H11NO6S.2Na.2H/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15;;;;/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15);;;;/q;2*+1;2*-1/t8-;;;;/m0..../s1.
What are the key properties of disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride?
disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride has a molecular weight of 309.25 g/mol, XLogP of -5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride is sourced from PubChem (CID 174818763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).