tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]carbamate

C23H28F2N2O6S — CID 58966661

IUPACtert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C23H28F2N2O6S/c1-23(2,3)32-22(29)27-18(10-14-8-15(24)11-16(25)9-14)20(28)12-26-19-13-34(30,31)33-21-7-5-4-6-17(19)21/h4-9,11,18-20,26,28H,10,12-13H2,1-3H3,(H,27,29)/t18-,19?,20+/m0/s1
InChIKeyDBOLBPKRGLIPGZ-SJBAFXMYSA-N
MW498.55 g/mol
LogP2.81
Rot. Bonds7

About tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]carbamate (PubChem CID 58966661) has the molecular formula C23H28F2N2O6S and a molecular weight of 498.55 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]carbamate
PubChem CID58966661
Molecular FormulaC23H28F2N2O6S
Molecular Weight498.55 g/mol
Exact Mass498.16
IUPAC Nametert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C23H28F2N2O6S/c1-23(2,3)32-22(29)27-18(10-14-8-15(24)11-16(25)9-14)20(28)12-26-19-13-34(30,31)33-21-7-5-4-6-17(19)21/h4-9,11,18-20,26,28H,10,12-13H2,1-3H3,(H,27,29)/t18-,19?,20+/m0/s1
InChIKeyDBOLBPKRGLIPGZ-SJBAFXMYSA-N
XLogP2.81
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]carbamate (CID 58966661) is tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CS(=O)(=O)Oc2ccccc21.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]carbamate?
The InChIKey is DBOLBPKRGLIPGZ-SJBAFXMYSA-N. The full InChI is InChI=1S/C23H28F2N2O6S/c1-23(2,3)32-22(29)27-18(10-14-8-15(24)11-16(25)9-14)20(28)12-26-19-13-34(30,31)33-21-7-5-4-6-17(19)21/h4-9,11,18-20,26,28H,10,12-13H2,1-3H3,(H,27,29)/t18-,19?,20+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 498.55 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 58966661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).