sodium (2S)-2-amino-3-sulfosulfanylpropanoate

C3H6NNaO5S2 — CID 140887346

IUPACsodium (2S)-2-amino-3-sulfosulfanylpropanoate
SMILESN[C@H](CSS(=O)(=O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C3H7NO5S2.Na/c4-2(3(5)6)1-10-11(7,8)9;/h2H,1,4H2,(H,5,6)(H,7,8,9);/q;+1/p-1/t2-;/m1./s1
InChIKeyDQFVBELGDROGDO-HSHFZTNMSA-M
MW223.21 g/mol
LogP-5.40
Rot. Bonds4

About sodium (2S)-2-amino-3-sulfosulfanylpropanoate

sodium (2S)-2-amino-3-sulfosulfanylpropanoate (PubChem CID 140887346) has the molecular formula C3H6NNaO5S2 and a molecular weight of 223.21 g/mol. Its IUPAC name is sodium (2S)-2-amino-3-sulfosulfanylpropanoate.

Molecular Properties

Compound Namesodium (2S)-2-amino-3-sulfosulfanylpropanoate
PubChem CID140887346
Molecular FormulaC3H6NNaO5S2
Molecular Weight223.21 g/mol
Exact Mass222.96
IUPAC Namesodium (2S)-2-amino-3-sulfosulfanylpropanoate
SMILESN[C@H](CSS(=O)(=O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C3H7NO5S2.Na/c4-2(3(5)6)1-10-11(7,8)9;/h2H,1,4H2,(H,5,6)(H,7,8,9);/q;+1/p-1/t2-;/m1./s1
InChIKeyDQFVBELGDROGDO-HSHFZTNMSA-M
XLogP-5.40
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 5-5.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-amino-3-hydroxypropanoate
CID 23676048
disodium;2-aminobutanedioate
CID 172873588
azanium (2R)-2-amino-3-(carboxymethylsulfanyl)propanoate
CID 141310165
(2R)-2-amino-3-(2-hydroxyethyldisulfanyl)propanoate
CID 6857709
(2R)-2-amino-3-hydroxypropanoate
CID 5460788
disodium bis((2S)-2-amino-4-methylsulfanylbutanoate)
CID 142741182
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]diselanyl]propanoate
CID 141380072
2-aminobutanedioate
CID 4519554
trisodium;(2S)-2-amino-3-hydroxypropanoate;diacetate
CID 141087880
2-amino-3-(carboxymethylsulfonylsulfanyl)propanoic acid
CID 22123354
sodium 2-amino-4-hydroxy-4-methylpentanoate
CID 75481657
tris(2-aminobutanedioate);bis(vanadium)
CID 173191601

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-amino-3-sulfosulfanylpropanoate?
The IUPAC name of sodium (2S)-2-amino-3-sulfosulfanylpropanoate (CID 140887346) is sodium (2S)-2-amino-3-sulfosulfanylpropanoate.
What is the SMILES notation for sodium (2S)-2-amino-3-sulfosulfanylpropanoate?
The canonical SMILES for sodium (2S)-2-amino-3-sulfosulfanylpropanoate is N[C@H](CSS(=O)(=O)O)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-amino-3-sulfosulfanylpropanoate?
The InChIKey is DQFVBELGDROGDO-HSHFZTNMSA-M. The full InChI is InChI=1S/C3H7NO5S2.Na/c4-2(3(5)6)1-10-11(7,8)9;/h2H,1,4H2,(H,5,6)(H,7,8,9);/q;+1/p-1/t2-;/m1./s1.
What are the key properties of sodium (2S)-2-amino-3-sulfosulfanylpropanoate?
sodium (2S)-2-amino-3-sulfosulfanylpropanoate has a molecular weight of 223.21 g/mol, XLogP of -5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-amino-3-sulfosulfanylpropanoate is sourced from PubChem (CID 140887346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).