3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid

C11H24N2O4S — CID 59771728

IUPAC3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)NC(=O)[C@@H](NCCCS(=O)(=O)O)C(C)C
InChIInChI=1S/C11H24N2O4S/c1-8(2)10(11(14)13-9(3)4)12-6-5-7-18(15,16)17/h8-10,12H,5-7H2,1-4H3,(H,13,14)(H,15,16,17)/t10-/m0/s1
InChIKeyQUPXEASPFUZJRM-JTQLQIEISA-N
MW280.39 g/mol
LogP0.40
Rot. Bonds8

About 3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid

3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 59771728) has the molecular formula C11H24N2O4S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid
PubChem CID59771728
Molecular FormulaC11H24N2O4S
Molecular Weight280.39 g/mol
Exact Mass280.15
IUPAC Name3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)NC(=O)[C@@H](NCCCS(=O)(=O)O)C(C)C
InChIInChI=1S/C11H24N2O4S/c1-8(2)10(11(14)13-9(3)4)12-6-5-7-18(15,16)17/h8-10,12H,5-7H2,1-4H3,(H,13,14)(H,15,16,17)/t10-/m0/s1
InChIKeyQUPXEASPFUZJRM-JTQLQIEISA-N
XLogP0.40
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.40
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-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid (CID 59771728) is 3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid is CC(C)NC(=O)[C@@H](NCCCS(=O)(=O)O)C(C)C.
What is the InChIKey of 3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is QUPXEASPFUZJRM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H24N2O4S/c1-8(2)10(11(14)13-9(3)4)12-6-5-7-18(15,16)17/h8-10,12H,5-7H2,1-4H3,(H,13,14)(H,15,16,17)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid?
3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 280.39 g/mol, XLogP of 0.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59771728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).