[3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate

C20H33NO4S — CID 7127122

IUPAC[3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCC[C@H](CC)C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)CC(C)C
InChIInChI=1S/C20H33NO4S/c1-6-8-11-18(7-2)20(22)21(14-16(3)4)15-17-10-9-12-19(13-17)25-26(5,23)24/h9-10,12-13,16,18H,6-8,11,14-15H2,1-5H3/t18-/m0/s1
InChIKeyVMWFBFKELMJLMW-SFHVURJKSA-N
MW383.55 g/mol
LogP4.23
Rot. Bonds11

About [3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate

[3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 7127122) has the molecular formula C20H33NO4S and a molecular weight of 383.55 g/mol. Its IUPAC name is [3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
PubChem CID7127122
Molecular FormulaC20H33NO4S
Molecular Weight383.55 g/mol
Exact Mass383.21
IUPAC Name[3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCC[C@H](CC)C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)CC(C)C
InChIInChI=1S/C20H33NO4S/c1-6-8-11-18(7-2)20(22)21(14-16(3)4)15-17-10-9-12-19(13-17)25-26(5,23)24/h9-10,12-13,16,18H,6-8,11,14-15H2,1-5H3/t18-/m0/s1
InChIKeyVMWFBFKELMJLMW-SFHVURJKSA-N
XLogP4.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3655764
[4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7237988
[3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4684039
[3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4998712
[3-[[(4-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4148791
[3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3668371
[3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3430824
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775414
[3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4574820
[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127098
[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4181322
[3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3601772

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (CID 7127122) is [3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is CCCC[C@H](CC)C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)CC(C)C.
What is the InChIKey of [3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is VMWFBFKELMJLMW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H33NO4S/c1-6-8-11-18(7-2)20(22)21(14-16(3)4)15-17-10-9-12-19(13-17)25-26(5,23)24/h9-10,12-13,16,18H,6-8,11,14-15H2,1-5H3/t18-/m0/s1.
What are the key properties of [3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
[3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 383.55 g/mol, XLogP of 4.23, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 7127122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).