[5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate

C22H35NO6S — CID 93301936

IUPAC[5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate
SMILESCOc1ccc(CN(C[C@H]2CCCO2)C(=O)CC(C)(C)C)cc1OS(=O)(=O)C(C)C
InChIInChI=1S/C22H35NO6S/c1-16(2)30(25,26)29-20-12-17(9-10-19(20)27-6)14-23(15-18-8-7-11-28-18)21(24)13-22(3,4)5/h9-10,12,16,18H,7-8,11,13-15H2,1-6H3/t18-/m1/s1
InChIKeyLRFBJFIZKDNSFX-GOSISDBHSA-N
MW441.59 g/mol
LogP3.76
Rot. Bonds9

About [5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate

[5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate (PubChem CID 93301936) has the molecular formula C22H35NO6S and a molecular weight of 441.59 g/mol. Its IUPAC name is [5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate.

Molecular Properties

Compound Name[5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate
PubChem CID93301936
Molecular FormulaC22H35NO6S
Molecular Weight441.59 g/mol
Exact Mass441.22
IUPAC Name[5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate
SMILESCOc1ccc(CN(C[C@H]2CCCO2)C(=O)CC(C)(C)C)cc1OS(=O)(=O)C(C)C
InChIInChI=1S/C22H35NO6S/c1-16(2)30(25,26)29-20-12-17(9-10-19(20)27-6)14-23(15-18-8-7-11-28-18)21(24)13-22(3,4)5/h9-10,12,16,18H,7-8,11,13-15H2,1-6H3/t18-/m1/s1
InChIKeyLRFBJFIZKDNSFX-GOSISDBHSA-N
XLogP3.76
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

[5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate
CID 93301820
[3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301795
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93114758
[2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301861
[5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93301886
[2-methoxy-5-[[[(2R)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98260038
[4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7283238
[4-[[[(2R)-oxolan-2-yl]methyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7283239
N-[(3,4-dimethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylbenzamide
CID 51687516
methyl 3-[[2-(3,4-dimethoxyphenyl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoate
CID 95769596
3,4-dimethoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24678698
[5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7262238

Frequently Asked Questions

What is the IUPAC name of [5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate?
The IUPAC name of [5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate (CID 93301936) is [5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate.
What is the SMILES notation for [5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate?
The canonical SMILES for [5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate is COc1ccc(CN(C[C@H]2CCCO2)C(=O)CC(C)(C)C)cc1OS(=O)(=O)C(C)C.
What is the InChIKey of [5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate?
The InChIKey is LRFBJFIZKDNSFX-GOSISDBHSA-N. The full InChI is InChI=1S/C22H35NO6S/c1-16(2)30(25,26)29-20-12-17(9-10-19(20)27-6)14-23(15-18-8-7-11-28-18)21(24)13-22(3,4)5/h9-10,12,16,18H,7-8,11,13-15H2,1-6H3/t18-/m1/s1.
What are the key properties of [5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate?
[5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate has a molecular weight of 441.59 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3,3-dimethylbutanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate is sourced from PubChem (CID 93301936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).