methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate

C16H23NO4Se — CID 72999342

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(C)[Se]c1ccccc1
InChIInChI=1S/C16H23NO4Se/c1-11(22-12-9-7-6-8-10-12)13(14(18)20-5)17-15(19)21-16(2,3)4/h6-11,13H,1-5H3,(H,17,19)
InChIKeyFJMSNGMXDKFTMF-UHFFFAOYSA-N
MW372.32 g/mol
LogP1.89
Rot. Bonds5

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate (PubChem CID 72999342) has the molecular formula C16H23NO4Se and a molecular weight of 372.32 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate
PubChem CID72999342
Molecular FormulaC16H23NO4Se
Molecular Weight372.32 g/mol
Exact Mass373.08
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(C)[Se]c1ccccc1
InChIInChI=1S/C16H23NO4Se/c1-11(22-12-9-7-6-8-10-12)13(14(18)20-5)17-15(19)21-16(2,3)4/h6-11,13H,1-5H3,(H,17,19)
InChIKeyFJMSNGMXDKFTMF-UHFFFAOYSA-N
XLogP1.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 51.89
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

tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate
CID 42628245
tert-butyl (E,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate
CID 42628246
4-O-tert-butyl 1-O-methyl (3S)-2-phenylselanyl-3-[(2,2,2-trifluoroacetyl)amino]butanedioate
CID 101988132
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid
CID 11121876
methyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11517049
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
(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 15453554
methyl (2R)-3-diphenylphosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23630943
tert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate
CID 24874554
Methyl 3-diphenylphosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74072994
Methyl 3-methyl-2-(3-phenyltellanylpropanoylamino)butanoate
CID 74407382

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate (CID 72999342) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate is COC(=O)C(NC(=O)OC(C)(C)C)C(C)[Se]c1ccccc1.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate?
The InChIKey is FJMSNGMXDKFTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4Se/c1-11(22-12-9-7-6-8-10-12)13(14(18)20-5)17-15(19)21-16(2,3)4/h6-11,13H,1-5H3,(H,17,19).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate has a molecular weight of 372.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate is sourced from PubChem (CID 72999342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).