sodium 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoate

C6H11N2NaO5S — CID 20769652

IUPACsodium 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CC(NS(C)(=O)=O)C(=O)[O-].[Na+]
InChIInChI=1S/C6H12N2O5S.Na/c1-7-5(9)3-4(6(10)11)8-14(2,12)13;/h4,8H,3H2,1-2H3,(H,7,9)(H,10,11);/q;+1/p-1
InChIKeyVCHCVIBMWNJQKF-UHFFFAOYSA-M
MW246.22 g/mol
LogP-6.21
Rot. Bonds5

About sodium 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoate

sodium 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoate (PubChem CID 20769652) has the molecular formula C6H11N2NaO5S and a molecular weight of 246.22 g/mol. Its IUPAC name is sodium 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Namesodium 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoate
PubChem CID20769652
Molecular FormulaC6H11N2NaO5S
Molecular Weight246.22 g/mol
Exact Mass246.03
IUPAC Namesodium 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CC(NS(C)(=O)=O)C(=O)[O-].[Na+]
InChIInChI=1S/C6H12N2O5S.Na/c1-7-5(9)3-4(6(10)11)8-14(2,12)13;/h4,8H,3H2,1-2H3,(H,7,9)(H,10,11);/q;+1/p-1
InChIKeyVCHCVIBMWNJQKF-UHFFFAOYSA-M
XLogP-6.21
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-6.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoate?
The IUPAC name of sodium 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoate (CID 20769652) is sodium 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for sodium 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoate?
The canonical SMILES for sodium 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoate is CNC(=O)CC(NS(C)(=O)=O)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoate?
The InChIKey is VCHCVIBMWNJQKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12N2O5S.Na/c1-7-5(9)3-4(6(10)11)8-14(2,12)13;/h4,8H,3H2,1-2H3,(H,7,9)(H,10,11);/q;+1/p-1.
What are the key properties of sodium 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoate?
sodium 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoate has a molecular weight of 246.22 g/mol, XLogP of -6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 20769652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).