(2R)-2-amino-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid

C6H13NO5S — CID 91974074

IUPAC(2R)-2-amino-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid
SMILESCC(C)OC(=O)[C@@H](N)CS(=O)(=O)O
InChIInChI=1S/C6H13NO5S/c1-4(2)12-6(8)5(7)3-13(9,10)11/h4-5H,3,7H2,1-2H3,(H,9,10,11)/t5-/m0/s1
InChIKeyYSCXNLKHUCJSAB-YFKPBYRVSA-N
MW211.24 g/mol
LogP-0.85
Rot. Bonds4

About (2R)-2-amino-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid

(2R)-2-amino-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid (PubChem CID 91974074) has the molecular formula C6H13NO5S and a molecular weight of 211.24 g/mol. Its IUPAC name is (2R)-2-amino-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid
PubChem CID91974074
Molecular FormulaC6H13NO5S
Molecular Weight211.24 g/mol
Exact Mass211.05
IUPAC Name(2R)-2-amino-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid
SMILESCC(C)OC(=O)[C@@H](N)CS(=O)(=O)O
InChIInChI=1S/C6H13NO5S/c1-4(2)12-6(8)5(7)3-13(9,10)11/h4-5H,3,7H2,1-2H3,(H,9,10,11)/t5-/m0/s1
InChIKeyYSCXNLKHUCJSAB-YFKPBYRVSA-N
XLogP-0.85
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid?
The IUPAC name of (2R)-2-amino-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid (CID 91974074) is (2R)-2-amino-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid.
What is the SMILES notation for (2R)-2-amino-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid?
The canonical SMILES for (2R)-2-amino-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid is CC(C)OC(=O)[C@@H](N)CS(=O)(=O)O.
What is the InChIKey of (2R)-2-amino-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid?
The InChIKey is YSCXNLKHUCJSAB-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NO5S/c1-4(2)12-6(8)5(7)3-13(9,10)11/h4-5H,3,7H2,1-2H3,(H,9,10,11)/t5-/m0/s1.
What are the key properties of (2R)-2-amino-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid?
(2R)-2-amino-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid has a molecular weight of 211.24 g/mol, XLogP of -0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-oxo-3-propan-2-yloxypropane-1-sulfonic acid is sourced from PubChem (CID 91974074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).