1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

C7H10N2O7S — CID 123179918

IUPAC1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESC[C@H](N)C(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C7H10N2O7S/c1-3(8)7(12)16-9-5(10)2-4(6(9)11)17(13,14)15/h2-3,10-11H,8H2,1H3,(H,13,14,15)/t3-/m0/s1
InChIKeyNBTOHPBWZVACBX-VKHMYHEASA-N
MW266.23 g/mol
LogP-1.55
Rot. Bonds3

About 1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 123179918) has the molecular formula C7H10N2O7S and a molecular weight of 266.23 g/mol. Its IUPAC name is 1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID123179918
Molecular FormulaC7H10N2O7S
Molecular Weight266.23 g/mol
Exact Mass266.02
IUPAC Name1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESC[C@H](N)C(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C7H10N2O7S/c1-3(8)7(12)16-9-5(10)2-4(6(9)11)17(13,14)15/h2-3,10-11H,8H2,1H3,(H,13,14,15)/t3-/m0/s1
InChIKeyNBTOHPBWZVACBX-VKHMYHEASA-N
XLogP-1.55
TPSA152.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,2,5-Trihydroxypyrrole-3-sulfonic acid
CID 53784172
1-Acetyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53936465
2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid
CID 123316549
2,5-Dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid
CID 123516183
2,5-Dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid
CID 123693710
2,5-Dihydroxy-1-[3-[(2,2,2-trifluoroacetyl)amino]propanoyloxy]pyrrole-3-sulfonic acid
CID 123779287
1-Formyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53754870
2,5-Dihydroxy-1-methoxypyrrole-3-sulfonic acid
CID 53988093
(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopropanoate
CID 54413884
2,5-Dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid
CID 54495103
1-Carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57112573
(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-3-sulfanylpropanoate
CID 57140759

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (CID 123179918) is 1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is C[C@H](N)C(=O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is NBTOHPBWZVACBX-VKHMYHEASA-N. The full InChI is InChI=1S/C7H10N2O7S/c1-3(8)7(12)16-9-5(10)2-4(6(9)11)17(13,14)15/h2-3,10-11H,8H2,1H3,(H,13,14,15)/t3-/m0/s1.
What are the key properties of 1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 266.23 g/mol, XLogP of -1.55, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 123179918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).