sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride

C5H10NNaO6S — CID 173222735

IUPACsodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
SMILESCC(=O)N[C@H](CS(=O)(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C5H9NO6S.Na.H/c1-3(7)6-4(5(8)9)2-13(10,11)12;;/h4H,2H2,1H3,(H,6,7)(H,8,9)(H,10,11,12);;/q;+1;-1/t4-;;/m1../s1
InChIKeyWDTRACUFFABQJE-RZFWHQLPSA-N
MW235.19 g/mol
LogP-4.42
Rot. Bonds4

About sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride

sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride (PubChem CID 173222735) has the molecular formula C5H10NNaO6S and a molecular weight of 235.19 g/mol. Its IUPAC name is sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride.

Molecular Properties

Compound Namesodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
PubChem CID173222735
Molecular FormulaC5H10NNaO6S
Molecular Weight235.19 g/mol
Exact Mass235.01
IUPAC Namesodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
SMILESCC(=O)N[C@H](CS(=O)(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C5H9NO6S.Na.H/c1-3(7)6-4(5(8)9)2-13(10,11)12;;/h4H,2H2,1H3,(H,6,7)(H,8,9)(H,10,11,12);;/q;+1;-1/t4-;;/m1../s1
InChIKeyWDTRACUFFABQJE-RZFWHQLPSA-N
XLogP-4.42
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 5-4.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid
CID 57304423
(2S)-2-acetamido-4-sulfobutanoic acid
CID 154303467
(2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid
CID 107774950
2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid
CID 134470772
2-acetamido-3-pentan-3-ylsulfonylpropanoic acid
CID 107768298
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404
(2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid
CID 107774907
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357
2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768273
sodium;(2S)-2-acetamidopentanedioic acid;hydride
CID 174759802
tris(2-acetamidobutanedioic acid);phosphane
CID 174666186

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride?
The IUPAC name of sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride (CID 173222735) is sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride.
What is the SMILES notation for sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride?
The canonical SMILES for sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride is CC(=O)N[C@H](CS(=O)(=O)O)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride?
The InChIKey is WDTRACUFFABQJE-RZFWHQLPSA-N. The full InChI is InChI=1S/C5H9NO6S.Na.H/c1-3(7)6-4(5(8)9)2-13(10,11)12;;/h4H,2H2,1H3,(H,6,7)(H,8,9)(H,10,11,12);;/q;+1;-1/t4-;;/m1../s1.
What are the key properties of sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride?
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride has a molecular weight of 235.19 g/mol, XLogP of -4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride is sourced from PubChem (CID 173222735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).