diethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate

C17H31NO6 — CID 11523062

IUPACdiethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H31NO6/c1-9-22-13(19)17(8,14(20)23-10-2)12(11(3)4)18-15(21)24-16(5,6)7/h11-12H,9-10H2,1-8H3,(H,18,21)
InChIKeyYBYZRWYTZIHVGK-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.67
Rot. Bonds7

About diethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate

diethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate (PubChem CID 11523062) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is diethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate
PubChem CID11523062
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Namediethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H31NO6/c1-9-22-13(19)17(8,14(20)23-10-2)12(11(3)4)18-15(21)24-16(5,6)7/h11-12H,9-10H2,1-8H3,(H,18,21)
InChIKeyYBYZRWYTZIHVGK-UHFFFAOYSA-N
XLogP2.67
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 146569254
ethyl (2R,3S)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129463292
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 15674439
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081
ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10084564
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate (CID 11523062) is diethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate is CCOC(=O)C(C)(C(=O)OCC)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of diethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate?
The InChIKey is YBYZRWYTZIHVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO6/c1-9-22-13(19)17(8,14(20)23-10-2)12(11(3)4)18-15(21)24-16(5,6)7/h11-12H,9-10H2,1-8H3,(H,18,21).
What are the key properties of diethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate?
diethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate has a molecular weight of 345.44 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate is sourced from PubChem (CID 11523062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).