(2S)-2-acetamido-3-ethoxy-3-oxopropane-1-sulfonic acid

C7H13NO6S — CID 87098979

IUPAC(2S)-2-acetamido-3-ethoxy-3-oxopropane-1-sulfonic acid
SMILESCCOC(=O)[C@@H](CS(=O)(=O)O)NC(C)=O
InChIInChI=1S/C7H13NO6S/c1-3-14-7(10)6(8-5(2)9)4-15(11,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,11,12,13)/t6-/m1/s1
InChIKeyPCOFZWYTWGMOLS-ZCFIWIBFSA-N
MW239.25 g/mol
LogP-1.06
Rot. Bonds5

About (2S)-2-acetamido-3-ethoxy-3-oxopropane-1-sulfonic acid

(2S)-2-acetamido-3-ethoxy-3-oxopropane-1-sulfonic acid (PubChem CID 87098979) has the molecular formula C7H13NO6S and a molecular weight of 239.25 g/mol. Its IUPAC name is (2S)-2-acetamido-3-ethoxy-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-ethoxy-3-oxopropane-1-sulfonic acid
PubChem CID87098979
Molecular FormulaC7H13NO6S
Molecular Weight239.25 g/mol
Exact Mass239.05
IUPAC Name(2S)-2-acetamido-3-ethoxy-3-oxopropane-1-sulfonic acid
SMILESCCOC(=O)[C@@H](CS(=O)(=O)O)NC(C)=O
InChIInChI=1S/C7H13NO6S/c1-3-14-7(10)6(8-5(2)9)4-15(11,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,11,12,13)/t6-/m1/s1
InChIKeyPCOFZWYTWGMOLS-ZCFIWIBFSA-N
XLogP-1.06
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 5-1.06
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 (2S)-2-acetamido-3-ethoxy-3-oxopropane-1-sulfonic acid?
The IUPAC name of (2S)-2-acetamido-3-ethoxy-3-oxopropane-1-sulfonic acid (CID 87098979) is (2S)-2-acetamido-3-ethoxy-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-acetamido-3-ethoxy-3-oxopropane-1-sulfonic acid?
The canonical SMILES for (2S)-2-acetamido-3-ethoxy-3-oxopropane-1-sulfonic acid is CCOC(=O)[C@@H](CS(=O)(=O)O)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-3-ethoxy-3-oxopropane-1-sulfonic acid?
The InChIKey is PCOFZWYTWGMOLS-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H13NO6S/c1-3-14-7(10)6(8-5(2)9)4-15(11,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,11,12,13)/t6-/m1/s1.
What are the key properties of (2S)-2-acetamido-3-ethoxy-3-oxopropane-1-sulfonic acid?
(2S)-2-acetamido-3-ethoxy-3-oxopropane-1-sulfonic acid has a molecular weight of 239.25 g/mol, XLogP of -1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-ethoxy-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 87098979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).