[3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate

C21H27NO5S — CID 7127157

IUPAC[3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
SMILESCC[C@H](C)N(Cc1cccc(OS(C)(=O)=O)c1)C(=O)COCc1ccccc1
InChIInChI=1S/C21H27NO5S/c1-4-17(2)22(21(23)16-26-15-18-9-6-5-7-10-18)14-19-11-8-12-20(13-19)27-28(3,24)25/h5-13,17H,4,14-16H2,1-3H3/t17-/m0/s1
InChIKeyWYNXLPZFJGPEKT-KRWDZBQOSA-N
MW405.52 g/mol
LogP3.37
Rot. Bonds10

About [3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate

[3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 7127157) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is [3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
PubChem CID7127157
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name[3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
SMILESCC[C@H](C)N(Cc1cccc(OS(C)(=O)=O)c1)C(=O)COCc1ccccc1
InChIInChI=1S/C21H27NO5S/c1-4-17(2)22(21(23)16-26-15-18-9-6-5-7-10-18)14-19-11-8-12-20(13-19)27-28(3,24)25/h5-13,17H,4,14-16H2,1-3H3/t17-/m0/s1
InChIKeyWYNXLPZFJGPEKT-KRWDZBQOSA-N
XLogP3.37
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 ≤ 53.37
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

[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127056
[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775495
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate
CID 3453329
[3-[[[(2S)-butan-2-yl]-[(2R)-2-chloropropanoyl]amino]methyl]phenyl] methanesulfonate
CID 7127163
[3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775474
[3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 42775600
[3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127160
[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127098
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4197524
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7249251
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate (CID 7127157) is [3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate is CC[C@H](C)N(Cc1cccc(OS(C)(=O)=O)c1)C(=O)COCc1ccccc1.
What is the InChIKey of [3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is WYNXLPZFJGPEKT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-4-17(2)22(21(23)16-26-15-18-9-6-5-7-10-18)14-19-11-8-12-20(13-19)27-28(3,24)25/h5-13,17H,4,14-16H2,1-3H3/t17-/m0/s1.
What are the key properties of [3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate?
[3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 405.52 g/mol, XLogP of 3.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 7127157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).