1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol

C10H22BNO7S — CID 171717112

IUPAC1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol
SMILESCC(C)CC(CO)N(CCO)C(O)C(O)S(=O)(=O)B=O
InChIInChI=1S/C10H22BNO7S/c1-7(2)5-8(6-14)12(3-4-13)9(15)10(16)20(18,19)11-17/h7-10,13-16H,3-6H2,1-2H3
InChIKeyYVQVROBCTTTWCD-UHFFFAOYSA-N
MW311.17 g/mol
LogP-2.30
Rot. Bonds10

About 1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol

1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol (PubChem CID 171717112) has the molecular formula C10H22BNO7S and a molecular weight of 311.17 g/mol. Its IUPAC name is 1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol.

Molecular Properties

Compound Name1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol
PubChem CID171717112
Molecular FormulaC10H22BNO7S
Molecular Weight311.17 g/mol
Exact Mass311.12
IUPAC Name1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol
SMILESCC(C)CC(CO)N(CCO)C(O)C(O)S(=O)(=O)B=O
InChIInChI=1S/C10H22BNO7S/c1-7(2)5-8(6-14)12(3-4-13)9(15)10(16)20(18,19)11-17/h7-10,13-16H,3-6H2,1-2H3
InChIKeyYVQVROBCTTTWCD-UHFFFAOYSA-N
XLogP-2.30
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 5-2.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihydroxy-3-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]propane-1-sulfonic acid
CID 167409307
1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid
CID 167409200
2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol
CID 171717103
2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol
CID 174108431
2-[di(propan-2-yl)amino]ethanol;methane
CID 145105271
2-(dipropylamino)-4-methylpentan-1-ol
CID 104549265
2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol
CID 171717092
N-cyclopropyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]propane-2-sulfonamide
CID 153298656
4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide
CID 67368466
1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate
CID 169065701
1-[1,2-dihydroxyethyl(2-hydroxyethyl)amino]ethane-1,2-diol
CID 175287587
2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol
CID 171717094

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol?
The IUPAC name of 1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol (CID 171717112) is 1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol.
What is the SMILES notation for 1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol?
The canonical SMILES for 1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol is CC(C)CC(CO)N(CCO)C(O)C(O)S(=O)(=O)B=O.
What is the InChIKey of 1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol?
The InChIKey is YVQVROBCTTTWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22BNO7S/c1-7(2)5-8(6-14)12(3-4-13)9(15)10(16)20(18,19)11-17/h7-10,13-16H,3-6H2,1-2H3.
What are the key properties of 1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol?
1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol has a molecular weight of 311.17 g/mol, XLogP of -2.30, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol is sourced from PubChem (CID 171717112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).