tert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate

C25H36N2O6S — CID 69224584

IUPACtert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate
SMILESC[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)N(Cc1ccccc1)S(=O)(=O)c1cccc(OC(C)(C)C)c1
InChIInChI=1S/C25H36N2O6S/c1-18(28)22(26-23(29)33-25(5,6)7)27(17-19-12-9-8-10-13-19)34(30,31)21-15-11-14-20(16-21)32-24(2,3)4/h8-16,18,22,28H,17H2,1-7H3,(H,26,29)/t18-,22+/m1/s1
InChIKeyVOESOKKOHMPSNQ-GCJKJVERSA-N
MW492.64 g/mol
LogP4.29
Rot. Bonds8

About tert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate

tert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate (PubChem CID 69224584) has the molecular formula C25H36N2O6S and a molecular weight of 492.64 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate
PubChem CID69224584
Molecular FormulaC25H36N2O6S
Molecular Weight492.64 g/mol
Exact Mass492.23
IUPAC Nametert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate
SMILESC[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)N(Cc1ccccc1)S(=O)(=O)c1cccc(OC(C)(C)C)c1
InChIInChI=1S/C25H36N2O6S/c1-18(28)22(26-23(29)33-25(5,6)7)27(17-19-12-9-8-10-13-19)34(30,31)21-15-11-14-20(16-21)32-24(2,3)4/h8-16,18,22,28H,17H2,1-7H3,(H,26,29)/t18-,22+/m1/s1
InChIKeyVOESOKKOHMPSNQ-GCJKJVERSA-N
XLogP4.29
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2R)-1-amino-2-hydroxypropyl]-N-benzyl-3-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride
CID 69223177
(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10552022
tert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate
CID 69137259
tert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate
CID 101074327
tert-butyl N-[(2S)-1-[benzenesulfonyl(methyl)amino]propan-2-yl]carbamate
CID 110315307
tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate
CID 71268083
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
N-benzyl-N-propan-2-ylbenzenesulfonamide
CID 2813484
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 101151477
tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate
CID 130869227
tert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate
CID 7056297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate (CID 69224584) is tert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate is C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)N(Cc1ccccc1)S(=O)(=O)c1cccc(OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate?
The InChIKey is VOESOKKOHMPSNQ-GCJKJVERSA-N. The full InChI is InChI=1S/C25H36N2O6S/c1-18(28)22(26-23(29)33-25(5,6)7)27(17-19-12-9-8-10-13-19)34(30,31)21-15-11-14-20(16-21)32-24(2,3)4/h8-16,18,22,28H,17H2,1-7H3,(H,26,29)/t18-,22+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate?
tert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate has a molecular weight of 492.64 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 69224584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).