2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonate

C8H16NO6S- — CID 74652428

IUPAC2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonate
SMILESCC(C)(CO)C(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)/p-1
InChIKeyIZRUXXTXKZAGQQ-UHFFFAOYSA-M
MW254.28 g/mol
LogP-1.97
Rot. Bonds6

About 2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonate

2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonate (PubChem CID 74652428) has the molecular formula C8H16NO6S- and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonate.

Molecular Properties

Compound Name2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonate
PubChem CID74652428
Molecular FormulaC8H16NO6S-
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC Name2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonate
SMILESCC(C)(CO)C(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)/p-1
InChIKeyIZRUXXTXKZAGQQ-UHFFFAOYSA-M
XLogP-1.97
TPSA126.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]ethanesulfonic acid
CID 21118785
2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid
CID 74821044
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 6997253
N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 142091533
lithium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride
CID 174739358
calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 23615430
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 155678458
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](313C)propanoic acid
CID 101257666
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855
calcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate
CID 18510096
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate
CID 163216955
sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate
CID 141239116

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonate?
The IUPAC name of 2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonate (CID 74652428) is 2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonate.
What is the SMILES notation for 2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonate?
The canonical SMILES for 2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonate is CC(C)(CO)C(O)C(=O)NCCS(=O)(=O)[O-].
What is the InChIKey of 2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonate?
The InChIKey is IZRUXXTXKZAGQQ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonate?
2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonate has a molecular weight of 254.28 g/mol, XLogP of -1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonate is sourced from PubChem (CID 74652428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).