[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[3-(1,3-benzoxazol-2-yl)-2-oxopropyl]carbamate

C25H27N3O8S — CID 71071980

IUPAC[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[3-(1,3-benzoxazol-2-yl)-2-oxopropyl]carbamate
SMILESO=C(CNC(=O)O[C@H](CS(=O)(=O)Cc1ccccc1)C(=O)N1CCOCC1)Cc1nc2ccccc2o1
InChIInChI=1S/C25H27N3O8S/c29-19(14-23-27-20-8-4-5-9-21(20)35-23)15-26-25(31)36-22(24(30)28-10-12-34-13-11-28)17-37(32,33)16-18-6-2-1-3-7-18/h1-9,22H,10-17H2,(H,26,31)/t22-/m1/s1
InChIKeyFMNWJFVLBKRNJL-JOCHJYFZSA-N
MW529.57 g/mol
LogP1.51
Rot. Bonds10

About [(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[3-(1,3-benzoxazol-2-yl)-2-oxopropyl]carbamate

[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[3-(1,3-benzoxazol-2-yl)-2-oxopropyl]carbamate (PubChem CID 71071980) has the molecular formula C25H27N3O8S and a molecular weight of 529.57 g/mol. Its IUPAC name is [(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[3-(1,3-benzoxazol-2-yl)-2-oxopropyl]carbamate.

Molecular Properties

Compound Name[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[3-(1,3-benzoxazol-2-yl)-2-oxopropyl]carbamate
PubChem CID71071980
Molecular FormulaC25H27N3O8S
Molecular Weight529.57 g/mol
Exact Mass529.15
IUPAC Name[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[3-(1,3-benzoxazol-2-yl)-2-oxopropyl]carbamate
SMILESO=C(CNC(=O)O[C@H](CS(=O)(=O)Cc1ccccc1)C(=O)N1CCOCC1)Cc1nc2ccccc2o1
InChIInChI=1S/C25H27N3O8S/c29-19(14-23-27-20-8-4-5-9-21(20)35-23)15-26-25(31)36-22(24(30)28-10-12-34-13-11-28)17-37(32,33)16-18-6-2-1-3-7-18/h1-9,22H,10-17H2,(H,26,31)/t22-/m1/s1
InChIKeyFMNWJFVLBKRNJL-JOCHJYFZSA-N
XLogP1.51
TPSA145.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[3-(1,3-benzoxazol-2-yl)-2-oxopropyl]carbamate?
The IUPAC name of [(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[3-(1,3-benzoxazol-2-yl)-2-oxopropyl]carbamate (CID 71071980) is [(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[3-(1,3-benzoxazol-2-yl)-2-oxopropyl]carbamate.
What is the SMILES notation for [(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[3-(1,3-benzoxazol-2-yl)-2-oxopropyl]carbamate?
The canonical SMILES for [(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[3-(1,3-benzoxazol-2-yl)-2-oxopropyl]carbamate is O=C(CNC(=O)O[C@H](CS(=O)(=O)Cc1ccccc1)C(=O)N1CCOCC1)Cc1nc2ccccc2o1.
What is the InChIKey of [(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[3-(1,3-benzoxazol-2-yl)-2-oxopropyl]carbamate?
The InChIKey is FMNWJFVLBKRNJL-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27N3O8S/c29-19(14-23-27-20-8-4-5-9-21(20)35-23)15-26-25(31)36-22(24(30)28-10-12-34-13-11-28)17-37(32,33)16-18-6-2-1-3-7-18/h1-9,22H,10-17H2,(H,26,31)/t22-/m1/s1.
What are the key properties of [(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[3-(1,3-benzoxazol-2-yl)-2-oxopropyl]carbamate?
[(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[3-(1,3-benzoxazol-2-yl)-2-oxopropyl]carbamate has a molecular weight of 529.57 g/mol, XLogP of 1.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-benzylsulfonyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[3-(1,3-benzoxazol-2-yl)-2-oxopropyl]carbamate is sourced from PubChem (CID 71071980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).