methyl N-[5-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-hydroxyphenyl]carbamate

C22H31N3O6S — CID 66890871

IUPACmethyl N-[5-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-hydroxyphenyl]carbamate
SMILESCOC(=O)Nc1cc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](N)Cc2ccccc2)ccc1O
InChIInChI=1S/C22H31N3O6S/c1-15(2)13-25(14-21(27)18(23)11-16-7-5-4-6-8-16)32(29,30)17-9-10-20(26)19(12-17)24-22(28)31-3/h4-10,12,15,18,21,26-27H,11,13-14,23H2,1-3H3,(H,24,28)/t18-,21+/m0/s1
InChIKeyLTVHLUOBQKVMSH-GHTZIAJQSA-N
MW465.57 g/mol
LogP2.15
Rot. Bonds10

About methyl N-[5-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-hydroxyphenyl]carbamate

methyl N-[5-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-hydroxyphenyl]carbamate (PubChem CID 66890871) has the molecular formula C22H31N3O6S and a molecular weight of 465.57 g/mol. Its IUPAC name is methyl N-[5-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-hydroxyphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-hydroxyphenyl]carbamate
PubChem CID66890871
Molecular FormulaC22H31N3O6S
Molecular Weight465.57 g/mol
Exact Mass465.19
IUPAC Namemethyl N-[5-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-hydroxyphenyl]carbamate
SMILESCOC(=O)Nc1cc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](N)Cc2ccccc2)ccc1O
InChIInChI=1S/C22H31N3O6S/c1-15(2)13-25(14-21(27)18(23)11-16-7-5-4-6-8-16)32(29,30)17-9-10-20(26)19(12-17)24-22(28)31-3/h4-10,12,15,18,21,26-27H,11,13-14,23H2,1-3H3,(H,24,28)/t18-,21+/m0/s1
InChIKeyLTVHLUOBQKVMSH-GHTZIAJQSA-N
XLogP2.15
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-hydroxyphenyl]carbamate?
The IUPAC name of methyl N-[5-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-hydroxyphenyl]carbamate (CID 66890871) is methyl N-[5-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-hydroxyphenyl]carbamate.
What is the SMILES notation for methyl N-[5-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-hydroxyphenyl]carbamate?
The canonical SMILES for methyl N-[5-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-hydroxyphenyl]carbamate is COC(=O)Nc1cc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](N)Cc2ccccc2)ccc1O.
What is the InChIKey of methyl N-[5-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-hydroxyphenyl]carbamate?
The InChIKey is LTVHLUOBQKVMSH-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H31N3O6S/c1-15(2)13-25(14-21(27)18(23)11-16-7-5-4-6-8-16)32(29,30)17-9-10-20(26)19(12-17)24-22(28)31-3/h4-10,12,15,18,21,26-27H,11,13-14,23H2,1-3H3,(H,24,28)/t18-,21+/m0/s1.
What are the key properties of methyl N-[5-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-hydroxyphenyl]carbamate?
methyl N-[5-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-hydroxyphenyl]carbamate has a molecular weight of 465.57 g/mol, XLogP of 2.15, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-hydroxyphenyl]carbamate is sourced from PubChem (CID 66890871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).