3-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]propane-1-sulfonic acid

C9H20N2O4S — CID 59771561

IUPAC3-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]propane-1-sulfonic acid
SMILESCNC(=O)[C@H](NCCCS(=O)(=O)O)C(C)C
InChIInChI=1S/C9H20N2O4S/c1-7(2)8(9(12)10-3)11-5-4-6-16(13,14)15/h7-8,11H,4-6H2,1-3H3,(H,10,12)(H,13,14,15)/t8-/m1/s1
InChIKeyONFVVRFKQXVNHI-MRVPVSSYSA-N
MW252.34 g/mol
LogP-0.38
Rot. Bonds7

About 3-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]propane-1-sulfonic acid

3-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 59771561) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]propane-1-sulfonic acid
PubChem CID59771561
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC Name3-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]propane-1-sulfonic acid
SMILESCNC(=O)[C@H](NCCCS(=O)(=O)O)C(C)C
InChIInChI=1S/C9H20N2O4S/c1-7(2)8(9(12)10-3)11-5-4-6-16(13,14)15/h7-8,11H,4-6H2,1-3H3,(H,10,12)(H,13,14,15)/t8-/m1/s1
InChIKeyONFVVRFKQXVNHI-MRVPVSSYSA-N
XLogP-0.38
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]propane-1-sulfonic acid (CID 59771561) is 3-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]propane-1-sulfonic acid is CNC(=O)[C@H](NCCCS(=O)(=O)O)C(C)C.
What is the InChIKey of 3-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is ONFVVRFKQXVNHI-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H20N2O4S/c1-7(2)8(9(12)10-3)11-5-4-6-16(13,14)15/h7-8,11H,4-6H2,1-3H3,(H,10,12)(H,13,14,15)/t8-/m1/s1.
What are the key properties of 3-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]propane-1-sulfonic acid?
3-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 252.34 g/mol, XLogP of -0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59771561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).