[2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate

C22H29NO6S — CID 5005597

IUPAC[2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
SMILESCOc1ccc(CN(CC(C)C)C(=O)COCc2ccccc2)cc1OS(C)(=O)=O
InChIInChI=1S/C22H29NO6S/c1-17(2)13-23(22(24)16-28-15-18-8-6-5-7-9-18)14-19-10-11-20(27-3)21(12-19)29-30(4,25)26/h5-12,17H,13-16H2,1-4H3
InChIKeyHIZPOINKQHQXAA-UHFFFAOYSA-N
MW435.54 g/mol
LogP3.23
Rot. Bonds11

About [2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate

[2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 5005597) has the molecular formula C22H29NO6S and a molecular weight of 435.54 g/mol. Its IUPAC name is [2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
PubChem CID5005597
Molecular FormulaC22H29NO6S
Molecular Weight435.54 g/mol
Exact Mass435.17
IUPAC Name[2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
SMILESCOc1ccc(CN(CC(C)C)C(=O)COCc2ccccc2)cc1OS(C)(=O)=O
InChIInChI=1S/C22H29NO6S/c1-17(2)13-23(22(24)16-28-15-18-8-6-5-7-9-18)14-19-10-11-20(27-3)21(12-19)29-30(4,25)26/h5-12,17H,13-16H2,1-4H3
InChIKeyHIZPOINKQHQXAA-UHFFFAOYSA-N
XLogP3.23
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.23
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

[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4983938
[2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7288550
[5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4034632
[2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 4221810
[4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3683870
[3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3430824
[5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3425260
[2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 4070678
[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5010094
[3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127157
[5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 71959743
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4690697

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate (CID 5005597) is [2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate is COc1ccc(CN(CC(C)C)C(=O)COCc2ccccc2)cc1OS(C)(=O)=O.
What is the InChIKey of [2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is HIZPOINKQHQXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6S/c1-17(2)13-23(22(24)16-28-15-18-8-6-5-7-9-18)14-19-10-11-20(27-3)21(12-19)29-30(4,25)26/h5-12,17H,13-16H2,1-4H3.
What are the key properties of [2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate?
[2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 435.54 g/mol, XLogP of 3.23, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 5005597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).