tert-butyl N-[(2S,3S)-4-oxo-1-phenyl-3-phenylselanylbutan-2-yl]carbamate

C21H25NO3Se — CID 15408410

IUPACtert-butyl N-[(2S,3S)-4-oxo-1-phenyl-3-phenylselanylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](C=O)[Se]c1ccccc1
InChIInChI=1S/C21H25NO3Se/c1-21(2,3)25-20(24)22-18(14-16-10-6-4-7-11-16)19(15-23)26-17-12-8-5-9-13-17/h4-13,15,18-19H,14H2,1-3H3,(H,22,24)/t18-,19+/m0/s1
InChIKeyDSTCYANQNILXLG-RBUKOAKNSA-N
MW418.40 g/mol
LogP3.14
Rot. Bonds7

About tert-butyl N-[(2S,3S)-4-oxo-1-phenyl-3-phenylselanylbutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-4-oxo-1-phenyl-3-phenylselanylbutan-2-yl]carbamate (PubChem CID 15408410) has the molecular formula C21H25NO3Se and a molecular weight of 418.40 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-4-oxo-1-phenyl-3-phenylselanylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-4-oxo-1-phenyl-3-phenylselanylbutan-2-yl]carbamate
PubChem CID15408410
Molecular FormulaC21H25NO3Se
Molecular Weight418.40 g/mol
Exact Mass419.10
IUPAC Nametert-butyl N-[(2S,3S)-4-oxo-1-phenyl-3-phenylselanylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](C=O)[Se]c1ccccc1
InChIInChI=1S/C21H25NO3Se/c1-21(2,3)25-20(24)22-18(14-16-10-6-4-7-11-16)19(15-23)26-17-12-8-5-9-13-17/h4-13,15,18-19H,14H2,1-3H3,(H,22,24)/t18-,19+/m0/s1
InChIKeyDSTCYANQNILXLG-RBUKOAKNSA-N
XLogP3.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-4-oxo-1-phenyl-3-phenylselanylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-4-oxo-1-phenyl-3-phenylselanylbutan-2-yl]carbamate (CID 15408410) is tert-butyl N-[(2S,3S)-4-oxo-1-phenyl-3-phenylselanylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-4-oxo-1-phenyl-3-phenylselanylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-4-oxo-1-phenyl-3-phenylselanylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](C=O)[Se]c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3S)-4-oxo-1-phenyl-3-phenylselanylbutan-2-yl]carbamate?
The InChIKey is DSTCYANQNILXLG-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H25NO3Se/c1-21(2,3)25-20(24)22-18(14-16-10-6-4-7-11-16)19(15-23)26-17-12-8-5-9-13-17/h4-13,15,18-19H,14H2,1-3H3,(H,22,24)/t18-,19+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-4-oxo-1-phenyl-3-phenylselanylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-4-oxo-1-phenyl-3-phenylselanylbutan-2-yl]carbamate has a molecular weight of 418.40 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-4-oxo-1-phenyl-3-phenylselanylbutan-2-yl]carbamate is sourced from PubChem (CID 15408410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).