methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]acetate

C17H24N2O5Se — CID 102048649

IUPACmethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](C[Se]c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O5Se/c1-17(2,3)24-16(22)19-13(15(21)18-10-14(20)23-4)11-25-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,18,21)(H,19,22)/t13-/m0/s1
InChIKeyFNXONUXJRAFNTG-ZDUSSCGKSA-N
MW415.35 g/mol
LogP0.62
Rot. Bonds7

About methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]acetate

methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]acetate (PubChem CID 102048649) has the molecular formula C17H24N2O5Se and a molecular weight of 415.35 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]acetate
PubChem CID102048649
Molecular FormulaC17H24N2O5Se
Molecular Weight415.35 g/mol
Exact Mass416.09
IUPAC Namemethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](C[Se]c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O5Se/c1-17(2,3)24-16(22)19-13(15(21)18-10-14(20)23-4)11-25-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,18,21)(H,19,22)/t13-/m0/s1
InChIKeyFNXONUXJRAFNTG-ZDUSSCGKSA-N
XLogP0.62
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]acetate (CID 102048649) is methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](C[Se]c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]acetate?
The InChIKey is FNXONUXJRAFNTG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O5Se/c1-17(2,3)24-16(22)19-13(15(21)18-10-14(20)23-4)11-25-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,18,21)(H,19,22)/t13-/m0/s1.
What are the key properties of methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]acetate?
methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]acetate has a molecular weight of 415.35 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]acetate is sourced from PubChem (CID 102048649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).