1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid

C13H29NO7S — CID 170174283

IUPAC1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid
SMILESCCC(CO)(CC(C)C)N(CCO)C(O)CC(O)S(=O)(=O)O
InChIInChI=1S/C13H29NO7S/c1-4-13(9-16,8-10(2)3)14(5-6-15)11(17)7-12(18)22(19,20)21/h10-12,15-18H,4-9H2,1-3H3,(H,19,20,21)
InChIKeyOZOIIERCJVUOEL-UHFFFAOYSA-N
MW343.44 g/mol
LogP-0.62
Rot. Bonds11

About 1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid

1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid (PubChem CID 170174283) has the molecular formula C13H29NO7S and a molecular weight of 343.44 g/mol. Its IUPAC name is 1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid
PubChem CID170174283
Molecular FormulaC13H29NO7S
Molecular Weight343.44 g/mol
Exact Mass343.17
IUPAC Name1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid
SMILESCCC(CO)(CC(C)C)N(CCO)C(O)CC(O)S(=O)(=O)O
InChIInChI=1S/C13H29NO7S/c1-4-13(9-16,8-10(2)3)14(5-6-15)11(17)7-12(18)22(19,20)21/h10-12,15-18H,4-9H2,1-3H3,(H,19,20,21)
InChIKeyOZOIIERCJVUOEL-UHFFFAOYSA-N
XLogP-0.62
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

hydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid
CID 170174267
[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid
CID 167409196
1,3-dihydroxy-3-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]propane-1-sulfonic acid
CID 167409307
2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol
CID 171717103
1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate
CID 169065758
2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate
CID 169065806
1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid
CID 167409200
4-ethyl-2,6-dimethyl-N,N-di(propan-2-yl)heptan-4-amine
CID 135274420
1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid
CID 19375335
2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol
CID 170174292
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid
CID 141277036
sodium;1,3-dihydroxypropane-1,3-disulfonic acid;hydride
CID 173490221

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid (CID 170174283) is 1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid is CCC(CO)(CC(C)C)N(CCO)C(O)CC(O)S(=O)(=O)O.
What is the InChIKey of 1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid?
The InChIKey is OZOIIERCJVUOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO7S/c1-4-13(9-16,8-10(2)3)14(5-6-15)11(17)7-12(18)22(19,20)21/h10-12,15-18H,4-9H2,1-3H3,(H,19,20,21).
What are the key properties of 1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid?
1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid has a molecular weight of 343.44 g/mol, XLogP of -0.62, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 170174283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).