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

C8H17NO6S — CID 21118785

IUPAC2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]ethanesulfonic acid
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C8H17NO6S/c1-8(2,5-10)6(11)7(12)9-3-4-16(13,14)15/h6,10-11H,3-5H2,1-2H3,(H,9,12)(H,13,14,15)/t6-/m0/s1
InChIKeyIZRUXXTXKZAGQQ-LURJTMIESA-N
MW255.29 g/mol
LogP-1.63
Rot. Bonds6

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

2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]ethanesulfonic acid (PubChem CID 21118785) has the molecular formula C8H17NO6S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]ethanesulfonic acid
PubChem CID21118785
Molecular FormulaC8H17NO6S
Molecular Weight255.29 g/mol
Exact Mass255.08
IUPAC Name2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]ethanesulfonic acid
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C8H17NO6S/c1-8(2,5-10)6(11)7(12)9-3-4-16(13,14)15/h6,10-11H,3-5H2,1-2H3,(H,9,12)(H,13,14,15)/t6-/m0/s1
InChIKeyIZRUXXTXKZAGQQ-LURJTMIESA-N
XLogP-1.63
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]ethanesulfonic acid (CID 21118785) is 2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]ethanesulfonic acid is CC(C)(CO)[C@@H](O)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]ethanesulfonic acid?
The InChIKey is IZRUXXTXKZAGQQ-LURJTMIESA-N. The full InChI is InChI=1S/C8H17NO6S/c1-8(2,5-10)6(11)7(12)9-3-4-16(13,14)15/h6,10-11H,3-5H2,1-2H3,(H,9,12)(H,13,14,15)/t6-/m0/s1.
What are the key properties of 2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]ethanesulfonic acid?
2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]ethanesulfonic acid has a molecular weight of 255.29 g/mol, XLogP of -1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 21118785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).