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

C14H25NO6 — CID 20792103

IUPACdimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCOC(=O)C(CC(C)(C)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO6/c1-13(2,3)21-12(18)15-9(10(16)19-6)8-14(4,5)11(17)20-7/h9H,8H2,1-7H3,(H,15,18)
InChIKeyQPJCUAHLKGQKOD-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.64
Rot. Bonds5

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

dimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 20792103) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is dimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Namedimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID20792103
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Namedimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCOC(=O)C(CC(C)(C)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO6/c1-13(2,3)21-12(18)15-9(10(16)19-6)8-14(4,5)11(17)20-7/h9H,8H2,1-7H3,(H,15,18)
InChIKeyQPJCUAHLKGQKOD-UHFFFAOYSA-N
XLogP1.64
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
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)-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
1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 11440260
methyl (2S,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 58519403
(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid
CID 12872547
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfinylpropanoate
CID 10912419

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of dimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 20792103) is dimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for dimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for dimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is COC(=O)C(CC(C)(C)C(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of dimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is QPJCUAHLKGQKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO6/c1-13(2,3)21-12(18)15-9(10(16)19-6)8-14(4,5)11(17)20-7/h9H,8H2,1-7H3,(H,15,18).
What are the key properties of dimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
dimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 303.36 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 20792103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).