methyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H23NO4Se — CID 102048645

IUPACmethyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](C[Se]Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4Se/c1-16(2,3)21-15(19)17-13(14(18)20-4)11-22-10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyZCRBDOIJHIFBQT-ZDUSSCGKSA-N
MW372.32 g/mol
LogP2.38
Rot. Bonds6

About methyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 102048645) has the molecular formula C16H23NO4Se and a molecular weight of 372.32 g/mol. Its IUPAC name is methyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID102048645
Molecular FormulaC16H23NO4Se
Molecular Weight372.32 g/mol
Exact Mass373.08
IUPAC Namemethyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](C[Se]Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4Se/c1-16(2,3)21-15(19)17-13(14(18)20-4)11-22-10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyZCRBDOIJHIFBQT-ZDUSSCGKSA-N
XLogP2.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 52.38
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

Boc-L-phenylalanine methyl ester
CID 9882138
Ethyl 3-(benzylsulfanyl)-2-[(tert-butoxycarbonyl)amino]propanoate
CID 2765837
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
Boc-D-phenylalanine methyl ester
CID 637614
Methyl 2-(2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido)acetate
CID 3112534
N-Boc-Ala-O-(3,3-Difluoro-3-phenylpropyl)-OH
CID 132538462
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134900590
N(Boc2)Sec(Ph(3-CF3))-OMe
CID 146165397
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfanylpropanoate
CID 176422585
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfanylpropanoate
CID 176422586
tert-butyl (Z)-3-fluoro-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
CID 177852530

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 102048645) is methyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](C[Se]Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ZCRBDOIJHIFBQT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO4Se/c1-16(2,3)21-15(19)17-13(14(18)20-4)11-22-10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,19)/t13-/m0/s1.
What are the key properties of methyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 372.32 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 102048645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).