[4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate

C22H35NO5S — CID 7283238

IUPAC[4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
SMILESC[C@H](CC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)C[C@@H]1CCCO1)CC(C)(C)C
InChIInChI=1S/C22H35NO5S/c1-17(14-22(2,3)4)13-21(24)23(16-20-7-6-12-27-20)15-18-8-10-19(11-9-18)28-29(5,25)26/h8-11,17,20H,6-7,12-16H2,1-5H3/t17-,20+/m1/s1
InChIKeyBPIVFWOTWTVPAX-XLIONFOSSA-N
MW425.59 g/mol
LogP3.99
Rot. Bonds9

About [4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate

[4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 7283238) has the molecular formula C22H35NO5S and a molecular weight of 425.59 g/mol. Its IUPAC name is [4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
PubChem CID7283238
Molecular FormulaC22H35NO5S
Molecular Weight425.59 g/mol
Exact Mass425.22
IUPAC Name[4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
SMILESC[C@H](CC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)C[C@@H]1CCCO1)CC(C)(C)C
InChIInChI=1S/C22H35NO5S/c1-17(14-22(2,3)4)13-21(24)23(16-20-7-6-12-27-20)15-18-8-10-19(11-9-18)28-29(5,25)26/h8-11,17,20H,6-7,12-16H2,1-5H3/t17-,20+/m1/s1
InChIKeyBPIVFWOTWTVPAX-XLIONFOSSA-N
XLogP3.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[[(2S)-oxolan-2-yl]methyl-[(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

[4-[[[(2R)-oxolan-2-yl]methyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7283239
[4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3982068
[4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7414570
ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate
CID 7216377
[4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 4019378
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(oxolan-2-ylmethyl)hexanamide
CID 4212597
[4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7482553
[4-[[(3-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3364306
[4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7495583
[4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7287996
[5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate
CID 93301936
[4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3340950

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate (CID 7283238) is [4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate is C[C@H](CC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)C[C@@H]1CCCO1)CC(C)(C)C.
What is the InChIKey of [4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is BPIVFWOTWTVPAX-XLIONFOSSA-N. The full InChI is InChI=1S/C22H35NO5S/c1-17(14-22(2,3)4)13-21(24)23(16-20-7-6-12-27-20)15-18-8-10-19(11-9-18)28-29(5,25)26/h8-11,17,20H,6-7,12-16H2,1-5H3/t17-,20+/m1/s1.
What are the key properties of [4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate?
[4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 425.59 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 7283238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).