phenylselanyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trideuteriomethyl)butanoate

C16H23NO4Se — CID 58618369

IUPACphenylselanyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trideuteriomethyl)butanoate
SMILES[2H]C([2H])([2H])[C@@H](C(=O)O[Se]c1ccccc1)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4Se/c1-11(12(2)17-15(19)20-16(3,4)5)14(18)21-22-13-9-7-6-8-10-13/h6-12H,1-5H3,(H,17,19)/t11-,12-/m1/s1/i1D3
InChIKeyGUOCZUWGWCZMOY-GOLXAPTQSA-N
MW375.34 g/mol
LogP2.02
Rot. Bonds6

About phenylselanyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trideuteriomethyl)butanoate

phenylselanyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trideuteriomethyl)butanoate (PubChem CID 58618369) has the molecular formula C16H23NO4Se and a molecular weight of 375.34 g/mol. Its IUPAC name is phenylselanyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trideuteriomethyl)butanoate.

Molecular Properties

Compound Namephenylselanyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trideuteriomethyl)butanoate
PubChem CID58618369
Molecular FormulaC16H23NO4Se
Molecular Weight375.34 g/mol
Exact Mass376.10
IUPAC Namephenylselanyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trideuteriomethyl)butanoate
SMILES[2H]C([2H])([2H])[C@@H](C(=O)O[Se]c1ccccc1)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4Se/c1-11(12(2)17-15(19)20-16(3,4)5)14(18)21-22-13-9-7-6-8-10-13/h6-12H,1-5H3,(H,17,19)/t11-,12-/m1/s1/i1D3
InChIKeyGUOCZUWGWCZMOY-GOLXAPTQSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid
CID 11121876
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoate
CID 11523310
tert-butyl N-[(2S,3S)-4-oxo-3-phenylselanylbutan-2-yl]carbamate
CID 15408407
tert-butyl N-[(2S,3S)-4-methyl-1-oxo-2-phenylselanylpentan-3-yl]carbamate
CID 15408412
tert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate
CID 24874554
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate
CID 72999342
2-trimethylsilylethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate
CID 134918588
2-trimethylsilylethyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylselanylbutanoate
CID 134918889
methyl (2S,3R)-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 10571659
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoic acid
CID 59432022
3-[(2-Methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-ynoic acid
CID 69865407
1-O-tert-butyl 4-O-phenylselanyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trideuteriomethyl)butanedioate
CID 140491597

Frequently Asked Questions

What is the IUPAC name of phenylselanyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trideuteriomethyl)butanoate?
The IUPAC name of phenylselanyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trideuteriomethyl)butanoate (CID 58618369) is phenylselanyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trideuteriomethyl)butanoate.
What is the SMILES notation for phenylselanyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trideuteriomethyl)butanoate?
The canonical SMILES for phenylselanyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trideuteriomethyl)butanoate is [2H]C([2H])([2H])[C@@H](C(=O)O[Se]c1ccccc1)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of phenylselanyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trideuteriomethyl)butanoate?
The InChIKey is GUOCZUWGWCZMOY-GOLXAPTQSA-N. The full InChI is InChI=1S/C16H23NO4Se/c1-11(12(2)17-15(19)20-16(3,4)5)14(18)21-22-13-9-7-6-8-10-13/h6-12H,1-5H3,(H,17,19)/t11-,12-/m1/s1/i1D3.
What are the key properties of phenylselanyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trideuteriomethyl)butanoate?
phenylselanyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trideuteriomethyl)butanoate has a molecular weight of 375.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenylselanyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trideuteriomethyl)butanoate is sourced from PubChem (CID 58618369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).