3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propane-1-sulfonic acid

C7H16N2O4S — CID 11976756

IUPAC3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propane-1-sulfonic acid
SMILESCC(C)(NCCCS(=O)(=O)O)C(N)=O
InChIInChI=1S/C7H16N2O4S/c1-7(2,6(8)10)9-4-3-5-14(11,12)13/h9H,3-5H2,1-2H3,(H2,8,10)(H,11,12,13)
InChIKeyRMKIMQHOSFTQAA-UHFFFAOYSA-N
MW224.28 g/mol
LogP-0.88
Rot. Bonds6

About 3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propane-1-sulfonic acid

3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propane-1-sulfonic acid (PubChem CID 11976756) has the molecular formula C7H16N2O4S and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propane-1-sulfonic acid
PubChem CID11976756
Molecular FormulaC7H16N2O4S
Molecular Weight224.28 g/mol
Exact Mass224.08
IUPAC Name3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propane-1-sulfonic acid
SMILESCC(C)(NCCCS(=O)(=O)O)C(N)=O
InChIInChI=1S/C7H16N2O4S/c1-7(2,6(8)10)9-4-3-5-14(11,12)13/h9H,3-5H2,1-2H3,(H2,8,10)(H,11,12,13)
InChIKeyRMKIMQHOSFTQAA-UHFFFAOYSA-N
XLogP-0.88
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-0.88
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-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propane-1-sulfonic acid (CID 11976756) is 3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propane-1-sulfonic acid is CC(C)(NCCCS(=O)(=O)O)C(N)=O.
What is the InChIKey of 3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propane-1-sulfonic acid?
The InChIKey is RMKIMQHOSFTQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O4S/c1-7(2,6(8)10)9-4-3-5-14(11,12)13/h9H,3-5H2,1-2H3,(H2,8,10)(H,11,12,13).
What are the key properties of 3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propane-1-sulfonic acid?
3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propane-1-sulfonic acid has a molecular weight of 224.28 g/mol, XLogP of -0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 11976756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).