[4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate

C21H27NO5S — CID 93110717

IUPAC[4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate
SMILESCC[C@@H](C(=O)N(CCOC)Cc1ccc(OS(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C21H27NO5S/c1-4-20(18-8-6-5-7-9-18)21(23)22(14-15-26-2)16-17-10-12-19(13-11-17)27-28(3,24)25/h5-13,20H,4,14-16H2,1-3H3/t20-/m1/s1
InChIKeyKTXPUBZSTTUMMB-HXUWFJFHSA-N
MW405.52 g/mol
LogP3.19
Rot. Bonds10

About [4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate

[4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 93110717) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is [4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate
PubChem CID93110717
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name[4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate
SMILESCC[C@@H](C(=O)N(CCOC)Cc1ccc(OS(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C21H27NO5S/c1-4-20(18-8-6-5-7-9-18)21(23)22(14-15-26-2)16-17-10-12-19(13-11-17)27-28(3,24)25/h5-13,20H,4,14-16H2,1-3H3/t20-/m1/s1
InChIKeyKTXPUBZSTTUMMB-HXUWFJFHSA-N
XLogP3.19
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate
CID 4276600
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776024
[4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3368033
[4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3683870
[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4167850
[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4239614
[4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7237988
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide
CID 42816898
[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42776962
2-[benzyl(2-phenylbutanoyl)amino]acetic acid
CID 120606600
N-benzyl-2,2-difluoro-N-(2-methoxyethyl)acetamide
CID 103515233
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate (CID 93110717) is [4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate is CC[C@@H](C(=O)N(CCOC)Cc1ccc(OS(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of [4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is KTXPUBZSTTUMMB-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-4-20(18-8-6-5-7-9-18)21(23)22(14-15-26-2)16-17-10-12-19(13-11-17)27-28(3,24)25/h5-13,20H,4,14-16H2,1-3H3/t20-/m1/s1.
What are the key properties of [4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate?
[4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 405.52 g/mol, XLogP of 3.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 93110717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).