2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid

C11H22N2O7S — CID 74821044

IUPAC2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C11H22N2O7S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-21(18,19)20/h9,14,16H,3-7H2,1-2H3,(H,12,15)(H,13,17)(H,18,19,20)
InChIKeyPSAJPLNSWWYXDV-UHFFFAOYSA-N
MW326.37 g/mol
LogP-2.12
Rot. Bonds9

About 2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid

2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid (PubChem CID 74821044) has the molecular formula C11H22N2O7S and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid
PubChem CID74821044
Molecular FormulaC11H22N2O7S
Molecular Weight326.37 g/mol
Exact Mass326.11
IUPAC Name2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C11H22N2O7S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-21(18,19)20/h9,14,16H,3-7H2,1-2H3,(H,12,15)(H,13,17)(H,18,19,20)
InChIKeyPSAJPLNSWWYXDV-UHFFFAOYSA-N
XLogP-2.12
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 5-2.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid?
The IUPAC name of 2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid (CID 74821044) is 2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid?
The canonical SMILES for 2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid is CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid?
The InChIKey is PSAJPLNSWWYXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O7S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-21(18,19)20/h9,14,16H,3-7H2,1-2H3,(H,12,15)(H,13,17)(H,18,19,20).
What are the key properties of 2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid?
2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid has a molecular weight of 326.37 g/mol, XLogP of -2.12, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid is sourced from PubChem (CID 74821044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).