methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylselanylpropanoate

C12H21NO4Se — CID 164666605

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylselanylpropanoate
SMILESC=CC[Se]C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H21NO4Se/c1-6-7-18-8-9(10(14)16-5)13-11(15)17-12(2,3)4/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m0/s1
InChIKeyWPKWQQJGPSJQLC-VIFPVBQESA-N
MW322.26 g/mol
LogP1.78
Rot. Bonds6

About methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylselanylpropanoate

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylselanylpropanoate (PubChem CID 164666605) has the molecular formula C12H21NO4Se and a molecular weight of 322.26 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylselanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylselanylpropanoate
PubChem CID164666605
Molecular FormulaC12H21NO4Se
Molecular Weight322.26 g/mol
Exact Mass323.06
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylselanylpropanoate
SMILESC=CC[Se]C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H21NO4Se/c1-6-7-18-8-9(10(14)16-5)13-11(15)17-12(2,3)4/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m0/s1
InChIKeyWPKWQQJGPSJQLC-VIFPVBQESA-N
XLogP1.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylselanylpropanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylselanylpropanoate (CID 164666605) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylselanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylselanylpropanoate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylselanylpropanoate is C=CC[Se]C[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylselanylpropanoate?
The InChIKey is WPKWQQJGPSJQLC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO4Se/c1-6-7-18-8-9(10(14)16-5)13-11(15)17-12(2,3)4/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m0/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylselanylpropanoate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylselanylpropanoate has a molecular weight of 322.26 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylselanylpropanoate is sourced from PubChem (CID 164666605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).