dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C14H22N2O6 — CID 123400518

IUPACdimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILES[C-]#[N+]CC(CC(NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22N2O6/c1-14(2,3)22-13(19)16-10(12(18)21-6)7-9(8-15-4)11(17)20-5/h9-10H,7-8H2,1-3,5-6H3,(H,16,19)
InChIKeyQBMFBUVHRNWDPI-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.15
Rot. Bonds6

About dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 123400518) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID123400518
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Namedimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILES[C-]#[N+]CC(CC(NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22N2O6/c1-14(2,3)22-13(19)16-10(12(18)21-6)7-9(8-15-4)11(17)20-5/h9-10H,7-8H2,1-3,5-6H3,(H,16,19)
InChIKeyQBMFBUVHRNWDPI-UHFFFAOYSA-N
XLogP1.15
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 88989959
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710
dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185184
methyl (2S,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 58519403
1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 11440260
dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-3-ynylpentanedioate
CID 11473300
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl (2R)-3-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]ditellanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10556298
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methyl (2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86775505

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 123400518) is dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is [C-]#[N+]CC(CC(NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is QBMFBUVHRNWDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-14(2,3)22-13(19)16-10(12(18)21-6)7-9(8-15-4)11(17)20-5/h9-10H,7-8H2,1-3,5-6H3,(H,16,19).
What are the key properties of dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 314.34 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 123400518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).