methyl (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate

C24H36BNO7S — CID 155793066

IUPACmethyl (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](O)CCCB1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C24H36BNO7S/c1-15-8-10-17(11-9-15)34(29,30)26-21(22(28)31-5)18(27)7-6-12-25-32-20-14-16-13-19(23(16,2)3)24(20,4)33-25/h8-11,16,18-21,26-27H,6-7,12-14H2,1-5H3/t16-,18-,19-,20?,21-,24-/m0/s1
InChIKeyLLONZOIUWWIIBN-ZGPRLKHZSA-N
MW493.43 g/mol
LogP2.68
Rot. Bonds9

About methyl (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate

methyl (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate (PubChem CID 155793066) has the molecular formula C24H36BNO7S and a molecular weight of 493.43 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate
PubChem CID155793066
Molecular FormulaC24H36BNO7S
Molecular Weight493.43 g/mol
Exact Mass493.23
IUPAC Namemethyl (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](O)CCCB1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C24H36BNO7S/c1-15-8-10-17(11-9-15)34(29,30)26-21(22(28)31-5)18(27)7-6-12-25-32-20-14-16-13-19(23(16,2)3)24(20,4)33-25/h8-11,16,18-21,26-27H,6-7,12-14H2,1-5H3/t16-,18-,19-,20?,21-,24-/m0/s1
InChIKeyLLONZOIUWWIIBN-ZGPRLKHZSA-N
XLogP2.68
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

4-methylbenzenesulfonic acid;(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]non-8-en-1-amine
CID 53216517
4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
CID 143786473
(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11357526
[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl N-[(1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamate
CID 158711246
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate
CID 174137071
(2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid
CID 155793309
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
methyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 7312748
methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 3937055
(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid
CID 102211028

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate (CID 155793066) is methyl (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate is COC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](O)CCCB1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate?
The InChIKey is LLONZOIUWWIIBN-ZGPRLKHZSA-N. The full InChI is InChI=1S/C24H36BNO7S/c1-15-8-10-17(11-9-15)34(29,30)26-21(22(28)31-5)18(27)7-6-12-25-32-20-14-16-13-19(23(16,2)3)24(20,4)33-25/h8-11,16,18-21,26-27H,6-7,12-14H2,1-5H3/t16-,18-,19-,20?,21-,24-/m0/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate?
methyl (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate has a molecular weight of 493.43 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate is sourced from PubChem (CID 155793066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).