3-acetamido-2-(methanesulfonamido)butanoic acid

C7H14N2O5S — CID 20644752

IUPAC3-acetamido-2-(methanesulfonamido)butanoic acid
SMILESCC(=O)NC(C)C(NS(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H14N2O5S/c1-4(8-5(2)10)6(7(11)12)9-15(3,13)14/h4,6,9H,1-3H3,(H,8,10)(H,11,12)
InChIKeyXXCBTPANRHGTAI-UHFFFAOYSA-N
MW238.27 g/mol
LogP-1.49
Rot. Bonds5

About 3-acetamido-2-(methanesulfonamido)butanoic acid

3-acetamido-2-(methanesulfonamido)butanoic acid (PubChem CID 20644752) has the molecular formula C7H14N2O5S and a molecular weight of 238.27 g/mol. Its IUPAC name is 3-acetamido-2-(methanesulfonamido)butanoic acid.

Molecular Properties

Compound Name3-acetamido-2-(methanesulfonamido)butanoic acid
PubChem CID20644752
Molecular FormulaC7H14N2O5S
Molecular Weight238.27 g/mol
Exact Mass238.06
IUPAC Name3-acetamido-2-(methanesulfonamido)butanoic acid
SMILESCC(=O)NC(C)C(NS(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H14N2O5S/c1-4(8-5(2)10)6(7(11)12)9-15(3,13)14/h4,6,9H,1-3H3,(H,8,10)(H,11,12)
InChIKeyXXCBTPANRHGTAI-UHFFFAOYSA-N
XLogP-1.49
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2-(methanesulfonamido)butanoic acid?
The IUPAC name of 3-acetamido-2-(methanesulfonamido)butanoic acid (CID 20644752) is 3-acetamido-2-(methanesulfonamido)butanoic acid.
What is the SMILES notation for 3-acetamido-2-(methanesulfonamido)butanoic acid?
The canonical SMILES for 3-acetamido-2-(methanesulfonamido)butanoic acid is CC(=O)NC(C)C(NS(C)(=O)=O)C(=O)O.
What is the InChIKey of 3-acetamido-2-(methanesulfonamido)butanoic acid?
The InChIKey is XXCBTPANRHGTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O5S/c1-4(8-5(2)10)6(7(11)12)9-15(3,13)14/h4,6,9H,1-3H3,(H,8,10)(H,11,12).
What are the key properties of 3-acetamido-2-(methanesulfonamido)butanoic acid?
3-acetamido-2-(methanesulfonamido)butanoic acid has a molecular weight of 238.27 g/mol, XLogP of -1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2-(methanesulfonamido)butanoic acid is sourced from PubChem (CID 20644752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).