dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate

C20H34N2O8 — CID 10717511

IUPACdimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
SMILESCOC(=O)C(C/C=C/CC(NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O8/c1-19(2,3)29-17(25)21-13(15(23)27-7)11-9-10-12-14(16(24)28-8)22-18(26)30-20(4,5)6/h9-10,13-14H,11-12H2,1-8H3,(H,21,25)(H,22,26)/b10-9+
InChIKeyQHNCZFMQJLHRON-MDZDMXLPSA-N
MW430.50 g/mol
LogP2.46
Rot. Bonds8

About dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate

dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate (PubChem CID 10717511) has the molecular formula C20H34N2O8 and a molecular weight of 430.50 g/mol. Its IUPAC name is dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
PubChem CID10717511
Molecular FormulaC20H34N2O8
Molecular Weight430.50 g/mol
Exact Mass430.23
IUPAC Namedimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
SMILESCOC(=O)C(C/C=C/CC(NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O8/c1-19(2,3)29-17(25)21-13(15(23)27-7)11-9-10-12-14(16(24)28-8)22-18(26)30-20(4,5)6/h9-10,13-14H,11-12H2,1-8H3,(H,21,25)(H,22,26)/b10-9+
InChIKeyQHNCZFMQJLHRON-MDZDMXLPSA-N
XLogP2.46
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid
CID 11311830
methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 141494210
methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 86710444
methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate
CID 11145189
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl (2S,4E,8S)-8-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoate
CID 25214799
methyl (E,2S)-5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 71501506
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
tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate
CID 10665908
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate?
The IUPAC name of dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate (CID 10717511) is dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate.
What is the SMILES notation for dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate?
The canonical SMILES for dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate is COC(=O)C(C/C=C/CC(NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate?
The InChIKey is QHNCZFMQJLHRON-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H34N2O8/c1-19(2,3)29-17(25)21-13(15(23)27-7)11-9-10-12-14(16(24)28-8)22-18(26)30-20(4,5)6/h9-10,13-14H,11-12H2,1-8H3,(H,21,25)(H,22,26)/b10-9+.
What are the key properties of dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate?
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate has a molecular weight of 430.50 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate is sourced from PubChem (CID 10717511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).