[3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate

C24H31NO6S — CID 93301793

IUPAC[3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cccc(CN(C[C@@H]3CCCO3)C(=O)CC(C)C)c2)cc1
InChIInChI=1S/C24H31NO6S/c1-18(2)14-24(26)25(17-22-8-5-13-30-22)16-19-6-4-7-21(15-19)31-32(27,28)23-11-9-20(29-3)10-12-23/h4,6-7,9-12,15,18,22H,5,8,13-14,16-17H2,1-3H3/t22-/m0/s1
InChIKeyITCNMOCLHMXIGP-QFIPXVFZSA-N
MW461.58 g/mol
LogP4.02
Rot. Bonds10

About [3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate

[3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 93301793) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is [3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID93301793
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Name[3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cccc(CN(C[C@@H]3CCCO3)C(=O)CC(C)C)c2)cc1
InChIInChI=1S/C24H31NO6S/c1-18(2)14-24(26)25(17-22-8-5-13-30-22)16-19-6-4-7-21(15-19)31-32(27,28)23-11-9-20(29-3)10-12-23/h4,6-7,9-12,15,18,22H,5,8,13-14,16-17H2,1-3H3/t22-/m0/s1
InChIKeyITCNMOCLHMXIGP-QFIPXVFZSA-N
XLogP4.02
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301795
[3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301765
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124591748
[3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 42811393
[3-[[cyclopropyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 42811419
[3-[[(4-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4120583
[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135198
3-amino-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)cyclopentane-1-carboxamide
CID 119753278
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
3-amino-N-[(3-methoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 124611067
[4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7482553
[3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135191

Frequently Asked Questions

What is the IUPAC name of [3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate (CID 93301793) is [3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2cccc(CN(C[C@@H]3CCCO3)C(=O)CC(C)C)c2)cc1.
What is the InChIKey of [3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is ITCNMOCLHMXIGP-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-18(2)14-24(26)25(17-22-8-5-13-30-22)16-19-6-4-7-21(15-19)31-32(27,28)23-11-9-20(29-3)10-12-23/h4,6-7,9-12,15,18,22H,5,8,13-14,16-17H2,1-3H3/t22-/m0/s1.
What are the key properties of [3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate?
[3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 461.58 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 93301793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).