[4-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate

C17H28N2O4S — CID 7262436

IUPAC[4-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H28N2O4S/c1-7-13(2)19(16(20)18-17(3,4)5)12-14-8-10-15(11-9-14)23-24(6,21)22/h8-11,13H,7,12H2,1-6H3,(H,18,20)/t13-/m0/s1
InChIKeyWUJBWMGZJWMSHW-ZDUSSCGKSA-N
MW356.49 g/mol
LogP3.13
Rot. Bonds6

About [4-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate

[4-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 7262436) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is [4-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID7262436
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Name[4-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H28N2O4S/c1-7-13(2)19(16(20)18-17(3,4)5)12-14-8-10-15(11-9-14)23-24(6,21)22/h8-11,13H,7,12H2,1-6H3,(H,18,20)/t13-/m0/s1
InChIKeyWUJBWMGZJWMSHW-ZDUSSCGKSA-N
XLogP3.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate (CID 7262436) is [4-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate is CC[C@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of [4-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is WUJBWMGZJWMSHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-7-13(2)19(16(20)18-17(3,4)5)12-14-8-10-15(11-9-14)23-24(6,21)22/h8-11,13H,7,12H2,1-6H3,(H,18,20)/t13-/m0/s1.
What are the key properties of [4-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate?
[4-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 356.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 7262436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).