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

C12H19NO4Se — CID 177417865

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynylselanylpropanoate
SMILESC#CC[Se]C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H19NO4Se/c1-6-7-18-8-9(10(14)16-5)13-11(15)17-12(2,3)4/h1,9H,7-8H2,2-5H3,(H,13,15)/t9-/m0/s1
InChIKeyYEDGPGOZCIGQCU-VIFPVBQESA-N
MW320.25 g/mol
LogP1.23
Rot. Bonds5

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

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynylselanylpropanoate (PubChem CID 177417865) has the molecular formula C12H19NO4Se and a molecular weight of 320.25 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynylselanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynylselanylpropanoate
PubChem CID177417865
Molecular FormulaC12H19NO4Se
Molecular Weight320.25 g/mol
Exact Mass321.05
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynylselanylpropanoate
SMILESC#CC[Se]C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H19NO4Se/c1-6-7-18-8-9(10(14)16-5)13-11(15)17-12(2,3)4/h1,9H,7-8H2,2-5H3,(H,13,15)/t9-/m0/s1
InChIKeyYEDGPGOZCIGQCU-VIFPVBQESA-N
XLogP1.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 51.23
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 102364783
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(prop-2-ynylamino)pentanoate
CID 102364781
methyl (2R)-3-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]ditellanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10556298
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 87566513
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
CID 86588879
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynylselanylpropanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynylselanylpropanoate (CID 177417865) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynylselanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynylselanylpropanoate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynylselanylpropanoate 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-ynylselanylpropanoate?
The InChIKey is YEDGPGOZCIGQCU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19NO4Se/c1-6-7-18-8-9(10(14)16-5)13-11(15)17-12(2,3)4/h1,9H,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-ynylselanylpropanoate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynylselanylpropanoate has a molecular weight of 320.25 g/mol, XLogP of 1.23, 5 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-ynylselanylpropanoate is sourced from PubChem (CID 177417865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).