3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid

C8H16N2O4S — CID 25008297

IUPAC3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid
SMILESO=C(NCCCS(=O)(=O)O)[C@@H]1CCCN1
InChIInChI=1S/C8H16N2O4S/c11-8(7-3-1-4-9-7)10-5-2-6-15(12,13)14/h7,9H,1-6H2,(H,10,11)(H,12,13,14)/t7-/m0/s1
InChIKeyPXQHMEQSHKRESS-ZETCQYMHSA-N
MW236.29 g/mol
LogP-0.87
Rot. Bonds5

About 3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid

3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid (PubChem CID 25008297) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid
PubChem CID25008297
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid
SMILESO=C(NCCCS(=O)(=O)O)[C@@H]1CCCN1
InChIInChI=1S/C8H16N2O4S/c11-8(7-3-1-4-9-7)10-5-2-6-15(12,13)14/h7,9H,1-6H2,(H,10,11)(H,12,13,14)/t7-/m0/s1
InChIKeyPXQHMEQSHKRESS-ZETCQYMHSA-N
XLogP-0.87
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid
CID 15929426
(2S)-N-butylpyrrolidine-2-carboxamide
CID 22691332
N-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxamide
CID 79046602
N-[2-(dimethylsulfamoyl)ethyl]pyrrolidine-2-carboxamide
CID 106337362
N-(4-hydroxybutyl)azepane-2-carboxamide
CID 106842137
(2S)-N-[2-oxo-2-[8-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]octylamino]ethyl]pyrrolidine-2-carboxamide
CID 102333341
N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119318990
N-propylpyrrolidine-2-carboxamide
CID 4984185
N-[4-(2-methoxyethoxy)butyl]pyrrolidine-2-carboxamide
CID 115626529
N-(7-methyloctyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119263597
(2R)-N-[2-(ethylsulfamoyl)ethyl]pyrrolidine-2-carboxamide
CID 103796458
N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide
CID 81434241

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid (CID 25008297) is 3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid is O=C(NCCCS(=O)(=O)O)[C@@H]1CCCN1.
What is the InChIKey of 3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid?
The InChIKey is PXQHMEQSHKRESS-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N2O4S/c11-8(7-3-1-4-9-7)10-5-2-6-15(12,13)14/h7,9H,1-6H2,(H,10,11)(H,12,13,14)/t7-/m0/s1.
What are the key properties of 3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid?
3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid has a molecular weight of 236.29 g/mol, XLogP of -0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 25008297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).