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

C17H25NO3Se — CID 15408412

IUPACtert-butyl N-[(2S,3S)-4-methyl-1-oxo-2-phenylselanylpentan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](C=O)[Se]c1ccccc1
InChIInChI=1S/C17H25NO3Se/c1-12(2)15(18-16(20)21-17(3,4)5)14(11-19)22-13-9-7-6-8-10-13/h6-12,14-15H,1-5H3,(H,18,20)/t14-,15+/m1/s1
InChIKeyPQHVRRDFRNCCFS-CABCVRRESA-N
MW370.35 g/mol
LogP2.55
Rot. Bonds6

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

tert-butyl N-[(2S,3S)-4-methyl-1-oxo-2-phenylselanylpentan-3-yl]carbamate (PubChem CID 15408412) has the molecular formula C17H25NO3Se and a molecular weight of 370.35 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-4-methyl-1-oxo-2-phenylselanylpentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-4-methyl-1-oxo-2-phenylselanylpentan-3-yl]carbamate
PubChem CID15408412
Molecular FormulaC17H25NO3Se
Molecular Weight370.35 g/mol
Exact Mass371.10
IUPAC Nametert-butyl N-[(2S,3S)-4-methyl-1-oxo-2-phenylselanylpentan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](C=O)[Se]c1ccccc1
InChIInChI=1S/C17H25NO3Se/c1-12(2)15(18-16(20)21-17(3,4)5)14(11-19)22-13-9-7-6-8-10-13/h6-12,14-15H,1-5H3,(H,18,20)/t14-,15+/m1/s1
InChIKeyPQHVRRDFRNCCFS-CABCVRRESA-N
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.55
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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Related Compounds

tert-butyl N-[(2R)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 92980360
tert-butyl N-[(2S,3S)-4-oxo-3-phenylselanylbutan-2-yl]carbamate
CID 15408407
tert-butyl N-[(2S,3S)-4-oxo-1-phenyl-3-phenylselanylbutan-2-yl]carbamate
CID 15408410
tert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate
CID 24874554
tert-butyl N-[(2R,3R)-3-methyl-4-oxo-1-phenylbutan-2-yl]carbamate
CID 101471610
tert-butyl N-[(2S,3S)-3-methyl-4-oxo-1-phenylbutan-2-yl]carbamate
CID 134950003
tert-butyl N-[(2R,3R)-2-methyl-1-oxo-5-phenylpentan-3-yl]carbamate
CID 135064343
tert-butyl N-[(3R,4R)-4-formyl-1-phenylhexan-3-yl]carbamate
CID 135064941
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
phenylselanyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trideuteriomethyl)butanoate
CID 58618369
tert-butyl N-[(E)-2-methyl-6-oxo-5-phenylhex-4-en-3-yl]carbamate
CID 59841260
tert-butyl N-(2-methyl-6-oxo-5-phenylhex-4-en-3-yl)carbamate
CID 72576012

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-4-methyl-1-oxo-2-phenylselanylpentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-4-methyl-1-oxo-2-phenylselanylpentan-3-yl]carbamate (CID 15408412) is tert-butyl N-[(2S,3S)-4-methyl-1-oxo-2-phenylselanylpentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-4-methyl-1-oxo-2-phenylselanylpentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-4-methyl-1-oxo-2-phenylselanylpentan-3-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](C=O)[Se]c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3S)-4-methyl-1-oxo-2-phenylselanylpentan-3-yl]carbamate?
The InChIKey is PQHVRRDFRNCCFS-CABCVRRESA-N. The full InChI is InChI=1S/C17H25NO3Se/c1-12(2)15(18-16(20)21-17(3,4)5)14(11-19)22-13-9-7-6-8-10-13/h6-12,14-15H,1-5H3,(H,18,20)/t14-,15+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S)-4-methyl-1-oxo-2-phenylselanylpentan-3-yl]carbamate?
tert-butyl N-[(2S,3S)-4-methyl-1-oxo-2-phenylselanylpentan-3-yl]carbamate has a molecular weight of 370.35 g/mol, XLogP of 2.55, 6 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-methyl-1-oxo-2-phenylselanylpentan-3-yl]carbamate is sourced from PubChem (CID 15408412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).