[2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate

C22H37NO5S — CID 7288550

IUPAC[2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
SMILESCOc1ccc(CN(CC(C)C)C(=O)C[C@@H](C)CC(C)(C)C)cc1OS(C)(=O)=O
InChIInChI=1S/C22H37NO5S/c1-16(2)14-23(21(24)11-17(3)13-22(4,5)6)15-18-9-10-19(27-7)20(12-18)28-29(8,25)26/h9-10,12,16-17H,11,13-15H2,1-8H3/t17-/m1/s1
InChIKeyGIYNOMYUCVHXBS-QGZVFWFLSA-N
MW427.61 g/mol
LogP4.48
Rot. Bonds10

About [2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate

[2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 7288550) has the molecular formula C22H37NO5S and a molecular weight of 427.61 g/mol. Its IUPAC name is [2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
PubChem CID7288550
Molecular FormulaC22H37NO5S
Molecular Weight427.61 g/mol
Exact Mass427.24
IUPAC Name[2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
SMILESCOc1ccc(CN(CC(C)C)C(=O)C[C@@H](C)CC(C)(C)C)cc1OS(C)(=O)=O
InChIInChI=1S/C22H37NO5S/c1-16(2)14-23(21(24)11-17(3)13-22(4,5)6)15-18-9-10-19(27-7)20(12-18)28-29(8,25)26/h9-10,12,16-17H,11,13-15H2,1-8H3/t17-/m1/s1
InChIKeyGIYNOMYUCVHXBS-QGZVFWFLSA-N
XLogP4.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 5005597
[4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7495583
[5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4034632
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4983938
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide
CID 42695446
[5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7262238
[3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate
CID 42775459
[5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98402937
[2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
CID 42776979
[5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 71959743
[2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4575355
[5-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5218582

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate (CID 7288550) is [2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate is COc1ccc(CN(CC(C)C)C(=O)C[C@@H](C)CC(C)(C)C)cc1OS(C)(=O)=O.
What is the InChIKey of [2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is GIYNOMYUCVHXBS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H37NO5S/c1-16(2)14-23(21(24)11-17(3)13-22(4,5)6)15-18-9-10-19(27-7)20(12-18)28-29(8,25)26/h9-10,12,16-17H,11,13-15H2,1-8H3/t17-/m1/s1.
What are the key properties of [2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate?
[2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 427.61 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 7288550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).