2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid

C7H14N2O4S — CID 15929426

IUPAC2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)[C@@H]1CCCN1
InChIInChI=1S/C7H14N2O4S/c10-7(6-2-1-3-8-6)9-4-5-14(11,12)13/h6,8H,1-5H2,(H,9,10)(H,11,12,13)/t6-/m0/s1
InChIKeyPZZLYPHENDSLTB-LURJTMIESA-N
MW222.27 g/mol
LogP-1.26
Rot. Bonds4

About 2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid

2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid (PubChem CID 15929426) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is 2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid
PubChem CID15929426
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)[C@@H]1CCCN1
InChIInChI=1S/C7H14N2O4S/c10-7(6-2-1-3-8-6)9-4-5-14(11,12)13/h6,8H,1-5H2,(H,9,10)(H,11,12,13)/t6-/m0/s1
InChIKeyPZZLYPHENDSLTB-LURJTMIESA-N
XLogP-1.26
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-1.26
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

3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid
CID 25008297
N-[2-(dimethylsulfamoyl)ethyl]pyrrolidine-2-carboxamide
CID 106337362
(2R)-N-[2-(ethylsulfamoyl)ethyl]pyrrolidine-2-carboxamide
CID 103796458
N-propylpyrrolidine-2-carboxamide
CID 4984185
(2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide
CID 11725207
(2S)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
CID 61154018
(2S)-N-butylpyrrolidine-2-carboxamide
CID 22691332
2-[[(2R)-pyrrolidine-2-carbonyl]amino]ethylphosphonic acid
CID 92968494
(2S)-N-[2-(2-methylpropanoylamino)ethyl]pyrrolidine-2-carboxamide
CID 61249248
N-(fluoromethyl)pyrrolidine-2-carboxamide
CID 123273673
N-(4-hydroxybutyl)azepane-2-carboxamide
CID 106842137
(2R)-N-[3-(methylamino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 103795515

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid (CID 15929426) is 2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid is O=C(NCCS(=O)(=O)O)[C@@H]1CCCN1.
What is the InChIKey of 2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid?
The InChIKey is PZZLYPHENDSLTB-LURJTMIESA-N. The full InChI is InChI=1S/C7H14N2O4S/c10-7(6-2-1-3-8-6)9-4-5-14(11,12)13/h6,8H,1-5H2,(H,9,10)(H,11,12,13)/t6-/m0/s1.
What are the key properties of 2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid?
2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid has a molecular weight of 222.27 g/mol, XLogP of -1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 15929426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).