(2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid

C8H17NO6S — CID 28766744

IUPAC(2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid
SMILESCC(C)(CO)[C@@H](O)C(=O)[C@H](CN)S(=O)(=O)O
InChIInChI=1S/C8H17NO6S/c1-8(2,4-10)7(12)6(11)5(3-9)16(13,14)15/h5,7,10,12H,3-4,9H2,1-2H3,(H,13,14,15)/t5-,7-/m0/s1
InChIKeyNTAOSDXPMUWHBT-FSPLSTOPSA-N
MW255.29 g/mol
LogP-1.85
Rot. Bonds6

About (2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid

(2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid (PubChem CID 28766744) has the molecular formula C8H17NO6S and a molecular weight of 255.29 g/mol. Its IUPAC name is (2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid.

Molecular Properties

Compound Name(2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid
PubChem CID28766744
Molecular FormulaC8H17NO6S
Molecular Weight255.29 g/mol
Exact Mass255.08
IUPAC Name(2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid
SMILESCC(C)(CO)[C@@H](O)C(=O)[C@H](CN)S(=O)(=O)O
InChIInChI=1S/C8H17NO6S/c1-8(2,4-10)7(12)6(11)5(3-9)16(13,14)15/h5,7,10,12H,3-4,9H2,1-2H3,(H,13,14,15)/t5-,7-/m0/s1
InChIKeyNTAOSDXPMUWHBT-FSPLSTOPSA-N
XLogP-1.85
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid with MolForge

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Related Compounds

1-amino-3-oxobutane-2-sulfonic acid
CID 18617870
1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid
CID 19926522
lithium 2,4-dihydroxy-3,3-dimethylbutanoate
CID 23668631
3-acetamido-6-amino-4-oxo-5-sulfohexanoic acid
CID 19976077
2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]ethanesulfonic acid
CID 21118785
CID 131881947
CID 131881947
2,4-dihydroxy-3,3-dimethylbutanoate
CID 3283973
(2R)-2,4-dihydroxy-3,3-dimethylbutanehydrazide
CID 818715
(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine
CID 88797695
(2S)-2,4-dihydroxy-3,3-dimethylbutanehydrazide
CID 818714
1-amino-3-hydroxy-2-methylpropane-2-sulfonic acid
CID 20539955
N-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 87509378

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid?
The IUPAC name of (2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid (CID 28766744) is (2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid.
What is the SMILES notation for (2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid?
The canonical SMILES for (2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid is CC(C)(CO)[C@@H](O)C(=O)[C@H](CN)S(=O)(=O)O.
What is the InChIKey of (2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid?
The InChIKey is NTAOSDXPMUWHBT-FSPLSTOPSA-N. The full InChI is InChI=1S/C8H17NO6S/c1-8(2,4-10)7(12)6(11)5(3-9)16(13,14)15/h5,7,10,12H,3-4,9H2,1-2H3,(H,13,14,15)/t5-,7-/m0/s1.
What are the key properties of (2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid?
(2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid has a molecular weight of 255.29 g/mol, XLogP of -1.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid is sourced from PubChem (CID 28766744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).