(2S)-2-acetamido-4-methylsulfonylbutanoic acid

C7H13NO5S — CID 15703351

IUPAC(2S)-2-acetamido-4-methylsulfonylbutanoic acid
SMILESCC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H13NO5S/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
InChIKeyIVORICMEPQUECP-LURJTMIESA-N
MW223.25 g/mol
LogP-0.99
Rot. Bonds5

About (2S)-2-acetamido-4-methylsulfonylbutanoic acid

(2S)-2-acetamido-4-methylsulfonylbutanoic acid (PubChem CID 15703351) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-4-methylsulfonylbutanoic acid
PubChem CID15703351
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name(2S)-2-acetamido-4-methylsulfonylbutanoic acid
SMILESCC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H13NO5S/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
InChIKeyIVORICMEPQUECP-LURJTMIESA-N
XLogP-0.99
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-methylsulfonylbutanoic acid?
The IUPAC name of (2S)-2-acetamido-4-methylsulfonylbutanoic acid (CID 15703351) is (2S)-2-acetamido-4-methylsulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-acetamido-4-methylsulfonylbutanoic acid?
The canonical SMILES for (2S)-2-acetamido-4-methylsulfonylbutanoic acid is CC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-4-methylsulfonylbutanoic acid?
The InChIKey is IVORICMEPQUECP-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO5S/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1.
What are the key properties of (2S)-2-acetamido-4-methylsulfonylbutanoic acid?
(2S)-2-acetamido-4-methylsulfonylbutanoic acid has a molecular weight of 223.25 g/mol, XLogP of -0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 15703351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).