2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid

C10H23NO6S — CID 167409483

IUPAC2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)CC(CO)(CO)NCC(O)CS(=O)(=O)O
InChIInChI=1S/C10H23NO6S/c1-8(2)3-10(6-12,7-13)11-4-9(14)5-18(15,16)17/h8-9,11-14H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyWJSARNLSRLEHES-UHFFFAOYSA-N
MW285.36 g/mol
LogP-1.41
Rot. Bonds9

About 2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid

2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 167409483) has the molecular formula C10H23NO6S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid
PubChem CID167409483
Molecular FormulaC10H23NO6S
Molecular Weight285.36 g/mol
Exact Mass285.12
IUPAC Name2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)CC(CO)(CO)NCC(O)CS(=O)(=O)O
InChIInChI=1S/C10H23NO6S/c1-8(2)3-10(6-12,7-13)11-4-9(14)5-18(15,16)17/h8-9,11-14H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyWJSARNLSRLEHES-UHFFFAOYSA-N
XLogP-1.41
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 5-1.41
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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Related Compounds

sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride
CID 173040678
(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
CID 7004980
1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate
CID 167409499
2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol
CID 118459124
2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
CID 87853607
decyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium
CID 169065730
2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol
CID 171717109
2-(hydroxymethyl)-2-[[(2R)-2-hydroxypropyl]amino]propane-1,3-diol
CID 107852675
(2R)-3-amino-2-hydroxypropane-1-sulfonic acid
CID 154444546
2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid
CID 88585219
2-amino-2-methylpropan-1-ol;2-hydroxypropane-1-sulfonic acid
CID 87716650
methanamine;2-methylpropane-1-sulfonic acid
CID 172748561

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid (CID 167409483) is 2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid is CC(C)CC(CO)(CO)NCC(O)CS(=O)(=O)O.
What is the InChIKey of 2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is WJSARNLSRLEHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO6S/c1-8(2)3-10(6-12,7-13)11-4-9(14)5-18(15,16)17/h8-9,11-14H,3-7H2,1-2H3,(H,15,16,17).
What are the key properties of 2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid?
2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 285.36 g/mol, XLogP of -1.41, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 167409483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).