2-amino-3-sulfooxysulfanylpropanoic acid

C3H7NO6S2 — CID 19078881

IUPAC2-amino-3-sulfooxysulfanylpropanoic acid
SMILESNC(CSOS(=O)(=O)O)C(=O)O
InChIInChI=1S/C3H7NO6S2/c4-2(3(5)6)1-11-10-12(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)
InChIKeyNGDNVDLNMFQNRW-UHFFFAOYSA-N
MW217.22 g/mol
LogP-1.13
Rot. Bonds5

About 2-amino-3-sulfooxysulfanylpropanoic acid

2-amino-3-sulfooxysulfanylpropanoic acid (PubChem CID 19078881) has the molecular formula C3H7NO6S2 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-amino-3-sulfooxysulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-sulfooxysulfanylpropanoic acid
PubChem CID19078881
Molecular FormulaC3H7NO6S2
Molecular Weight217.22 g/mol
Exact Mass216.97
IUPAC Name2-amino-3-sulfooxysulfanylpropanoic acid
SMILESNC(CSOS(=O)(=O)O)C(=O)O
InChIInChI=1S/C3H7NO6S2/c4-2(3(5)6)1-11-10-12(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)
InChIKeyNGDNVDLNMFQNRW-UHFFFAOYSA-N
XLogP-1.13
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dilithium;2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydride
CID 173165305
2-amino-3-(2-sulfoethylsulfanyl)propanoic acid
CID 656459
(2R)-2-amino-3-(2-sulfoethylsulfanyl)propanoic acid
CID 25202009
2-aminobutanedioic acid;methanesulfonic acid
CID 87903305
(2R)-2-amino-3-aminosulfanylpropanoic acid
CID 102214571
(2S)-2-amino-3-aminosulfanylpropanoic acid
CID 175881815
CID 87090924
CID 87090924
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
2-amino-3-(2-aminoacetyl)oxypropanoic acid;sulfo hydrogen sulfate
CID 158750704
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773
CID 122387822
CID 122387822

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-sulfooxysulfanylpropanoic acid?
The IUPAC name of 2-amino-3-sulfooxysulfanylpropanoic acid (CID 19078881) is 2-amino-3-sulfooxysulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-sulfooxysulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-sulfooxysulfanylpropanoic acid is NC(CSOS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-sulfooxysulfanylpropanoic acid?
The InChIKey is NGDNVDLNMFQNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO6S2/c4-2(3(5)6)1-11-10-12(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9).
What are the key properties of 2-amino-3-sulfooxysulfanylpropanoic acid?
2-amino-3-sulfooxysulfanylpropanoic acid has a molecular weight of 217.22 g/mol, XLogP of -1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-sulfooxysulfanylpropanoic acid is sourced from PubChem (CID 19078881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).