2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol

C9H20BNO5S — CID 171717094

IUPAC2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)NC(O)CCS(=O)(=O)B=O
InChIInChI=1S/C9H20BNO5S/c1-7(2)5-8(6-12)11-9(13)3-4-17(15,16)10-14/h7-9,11-13H,3-6H2,1-2H3
InChIKeyFPLDSYKMVPUGTR-UHFFFAOYSA-N
MW265.14 g/mol
LogP-0.93
Rot. Bonds9

About 2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol

2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol (PubChem CID 171717094) has the molecular formula C9H20BNO5S and a molecular weight of 265.14 g/mol. Its IUPAC name is 2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol
PubChem CID171717094
Molecular FormulaC9H20BNO5S
Molecular Weight265.14 g/mol
Exact Mass265.12
IUPAC Name2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)NC(O)CCS(=O)(=O)B=O
InChIInChI=1S/C9H20BNO5S/c1-7(2)5-8(6-12)11-9(13)3-4-17(15,16)10-14/h7-9,11-13H,3-6H2,1-2H3
InChIKeyFPLDSYKMVPUGTR-UHFFFAOYSA-N
XLogP-0.93
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[(1-hydroxy-4-methylpentan-2-yl)amino]-N-(3-methylbutyl)propanamide
CID 61247605
2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanamide
CID 61247308
N-tert-butyl-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanamide
CID 61246884
2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol
CID 171717092
N'-hydroxy-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide
CID 77032703
(2R)-2-[[(3S)-heptan-3-yl]amino]-4-methylpentan-1-ol
CID 95256865
ethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate
CID 83041514
4-methyl-2-(5-methylheptan-3-ylamino)pentan-1-ol
CID 61245372
N-[(3S)-1-hydroxy-5-methylhexan-3-yl]propane-2-sulfonamide
CID 146435835
4-bromo-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 10472170
N-(1-hydroxy-4-methylpentan-2-yl)-4-iodobenzenesulfonamide
CID 61247517
2-(1-cyclopropylpropan-2-ylamino)-4-methylpentan-1-ol
CID 115712084

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol?
The IUPAC name of 2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol (CID 171717094) is 2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol?
The canonical SMILES for 2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol is CC(C)CC(CO)NC(O)CCS(=O)(=O)B=O.
What is the InChIKey of 2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol?
The InChIKey is FPLDSYKMVPUGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BNO5S/c1-7(2)5-8(6-12)11-9(13)3-4-17(15,16)10-14/h7-9,11-13H,3-6H2,1-2H3.
What are the key properties of 2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol?
2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol has a molecular weight of 265.14 g/mol, XLogP of -0.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol is sourced from PubChem (CID 171717094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).