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

C11H25NO7S — CID 167409307

IUPAC1,3-dihydroxy-3-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]propane-1-sulfonic acid
SMILESCC(C)CC(CO)N(CCO)C(O)CC(O)S(=O)(=O)O
InChIInChI=1S/C11H25NO7S/c1-8(2)5-9(7-14)12(3-4-13)10(15)6-11(16)20(17,18)19/h8-11,13-16H,3-7H2,1-2H3,(H,17,18,19)
InChIKeyLBEGQUJGKXSZDI-UHFFFAOYSA-N
MW315.39 g/mol
LogP-1.40
Rot. Bonds10

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

1,3-dihydroxy-3-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]propane-1-sulfonic acid (PubChem CID 167409307) has the molecular formula C11H25NO7S and a molecular weight of 315.39 g/mol. Its IUPAC name is 1,3-dihydroxy-3-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name1,3-dihydroxy-3-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]propane-1-sulfonic acid
PubChem CID167409307
Molecular FormulaC11H25NO7S
Molecular Weight315.39 g/mol
Exact Mass315.14
IUPAC Name1,3-dihydroxy-3-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]propane-1-sulfonic acid
SMILESCC(C)CC(CO)N(CCO)C(O)CC(O)S(=O)(=O)O
InChIInChI=1S/C11H25NO7S/c1-8(2)5-9(7-14)12(3-4-13)10(15)6-11(16)20(17,18)19/h8-11,13-16H,3-7H2,1-2H3,(H,17,18,19)
InChIKeyLBEGQUJGKXSZDI-UHFFFAOYSA-N
XLogP-1.40
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 5-1.40
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'}

Analyze 1,3-dihydroxy-3-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid
CID 167409200
1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol
CID 171717112
1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid
CID 170174283
2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol
CID 174108431
2-[di(propan-2-yl)amino]ethanol;methane
CID 145105271
1-[1,2-dihydroxyethyl(2-hydroxyethyl)amino]ethane-1,2-diol
CID 175287587
sodium;1,3-dihydroxypropane-1,3-disulfonic acid;hydride
CID 173490221
2-(dipropylamino)-4-methylpentan-1-ol
CID 104549265
2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate
CID 159321918
2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid
CID 162089252
N-cyclopropyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]propane-2-sulfonamide
CID 153298656
propane-1,2-diol;sulfuric acid
CID 173459589

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-3-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]propane-1-sulfonic acid?
The IUPAC name of 1,3-dihydroxy-3-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]propane-1-sulfonic acid (CID 167409307) is 1,3-dihydroxy-3-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 1,3-dihydroxy-3-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]propane-1-sulfonic acid?
The canonical SMILES for 1,3-dihydroxy-3-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]propane-1-sulfonic acid is CC(C)CC(CO)N(CCO)C(O)CC(O)S(=O)(=O)O.
What is the InChIKey of 1,3-dihydroxy-3-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]propane-1-sulfonic acid?
The InChIKey is LBEGQUJGKXSZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NO7S/c1-8(2)5-9(7-14)12(3-4-13)10(15)6-11(16)20(17,18)19/h8-11,13-16H,3-7H2,1-2H3,(H,17,18,19).
What are the key properties of 1,3-dihydroxy-3-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]propane-1-sulfonic acid?
1,3-dihydroxy-3-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]propane-1-sulfonic acid has a molecular weight of 315.39 g/mol, XLogP of -1.40, 10 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-(1-hydroxy-4-methylpentan-2-yl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 167409307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).