3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]butanoic acid

C10H21N3O5S — CID 55257891

IUPAC3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C10H21N3O5S/c1-7(5-8(14)15)12-9(16)11-6-10(2,3)13-19(4,17)18/h7,13H,5-6H2,1-4H3,(H,14,15)(H2,11,12,16)
InChIKeySQMBNALMTUXXPG-UHFFFAOYSA-N
MW295.36 g/mol
LogP-0.52
Rot. Bonds7

About 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]butanoic acid

3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]butanoic acid (PubChem CID 55257891) has the molecular formula C10H21N3O5S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]butanoic acid
PubChem CID55257891
Molecular FormulaC10H21N3O5S
Molecular Weight295.36 g/mol
Exact Mass295.12
IUPAC Name3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C10H21N3O5S/c1-7(5-8(14)15)12-9(16)11-6-10(2,3)13-19(4,17)18/h7,13H,5-6H2,1-4H3,(H,14,15)(H2,11,12,16)
InChIKeySQMBNALMTUXXPG-UHFFFAOYSA-N
XLogP-0.52
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]butanoic acid?
The IUPAC name of 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]butanoic acid (CID 55257891) is 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]butanoic acid?
The canonical SMILES for 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]butanoic acid is CC(CC(=O)O)NC(=O)NCC(C)(C)NS(C)(=O)=O.
What is the InChIKey of 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]butanoic acid?
The InChIKey is SQMBNALMTUXXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O5S/c1-7(5-8(14)15)12-9(16)11-6-10(2,3)13-19(4,17)18/h7,13H,5-6H2,1-4H3,(H,14,15)(H2,11,12,16).
What are the key properties of 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]butanoic acid?
3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]butanoic acid has a molecular weight of 295.36 g/mol, XLogP of -0.52, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 55257891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).