methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(E)-2-nitroprop-1-enyl]amino]propanoate

C12H21N3O6 — CID 134420966

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(E)-2-nitroprop-1-enyl]amino]propanoate
SMILESCOC(=O)C(CN/C=C(\C)[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O6/c1-8(15(18)19)6-13-7-9(10(16)20-5)14-11(17)21-12(2,3)4/h6,9,13H,7H2,1-5H3,(H,14,17)/b8-6+
InChIKeyHOGWNUMRCLMNKC-SOFGYWHQSA-N
MW303.32 g/mol
LogP0.78
Rot. Bonds6

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(E)-2-nitroprop-1-enyl]amino]propanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(E)-2-nitroprop-1-enyl]amino]propanoate (PubChem CID 134420966) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(E)-2-nitroprop-1-enyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(E)-2-nitroprop-1-enyl]amino]propanoate
PubChem CID134420966
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(E)-2-nitroprop-1-enyl]amino]propanoate
SMILESCOC(=O)C(CN/C=C(\C)[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O6/c1-8(15(18)19)6-13-7-9(10(16)20-5)14-11(17)21-12(2,3)4/h6,9,13H,7H2,1-5H3,(H,14,17)/b8-6+
InChIKeyHOGWNUMRCLMNKC-SOFGYWHQSA-N
XLogP0.78
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(E)-2-nitroprop-1-enyl]amino]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 167116055
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynylselanylpropanoate
CID 177417865
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate
CID 163409805
methyl (2S,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 58519403
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
methyl (2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86775505
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(E)-2-nitroprop-1-enyl]amino]propanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(E)-2-nitroprop-1-enyl]amino]propanoate (CID 134420966) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(E)-2-nitroprop-1-enyl]amino]propanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(E)-2-nitroprop-1-enyl]amino]propanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(E)-2-nitroprop-1-enyl]amino]propanoate is COC(=O)C(CN/C=C(\C)[N+](=O)[O-])NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(E)-2-nitroprop-1-enyl]amino]propanoate?
The InChIKey is HOGWNUMRCLMNKC-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-8(15(18)19)6-13-7-9(10(16)20-5)14-11(17)21-12(2,3)4/h6,9,13H,7H2,1-5H3,(H,14,17)/b8-6+.
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(E)-2-nitroprop-1-enyl]amino]propanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(E)-2-nitroprop-1-enyl]amino]propanoate has a molecular weight of 303.32 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(E)-2-nitroprop-1-enyl]amino]propanoate is sourced from PubChem (CID 134420966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).