ditert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C24H37NO9 — CID 11620002

IUPACditert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)Oc1c(C(CC(=O)OC(C)(C)C)(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C24H37NO9/c1-13(2)31-18-15(16(27)17(18)28)24(19(29)33-22(6,7)8,12-14(26)32-21(3,4)5)25-20(30)34-23(9,10)11/h13H,12H2,1-11H3,(H,25,30)
InChIKeyFGLKFOMMIFVTAA-UHFFFAOYSA-N
MW483.56 g/mol
LogP2.86
Rot. Bonds7

About ditert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

ditert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 11620002) has the molecular formula C24H37NO9 and a molecular weight of 483.56 g/mol. Its IUPAC name is ditert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID11620002
Molecular FormulaC24H37NO9
Molecular Weight483.56 g/mol
Exact Mass483.25
IUPAC Nameditert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)Oc1c(C(CC(=O)OC(C)(C)C)(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C24H37NO9/c1-13(2)31-18-15(16(27)17(18)28)24(19(29)33-22(6,7)8,12-14(26)32-21(3,4)5)25-20(30)34-23(9,10)11/h13H,12H2,1-11H3,(H,25,30)
InChIKeyFGLKFOMMIFVTAA-UHFFFAOYSA-N
XLogP2.86
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 101369210
tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate
CID 101058333
propan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 159382523
3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 174941723
tert-butyl 2-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101369199
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15853247
tert-butyl N-[2-(4-propan-2-yloxyanilino)ethyl]carbamate
CID 115671145
(2R)-2-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 57066489
tert-butyl N-[2-(propan-2-ylamino)ethyl]carbamate
CID 16743802
tert-butyl N-(1-bromo-2,3-dimethylbutan-2-yl)carbamate
CID 130802428
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid
CID 127263628
(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid
CID 159806764

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of ditert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 11620002) is ditert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for ditert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for ditert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CC(C)Oc1c(C(CC(=O)OC(C)(C)C)(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(=O)c1=O.
What is the InChIKey of ditert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is FGLKFOMMIFVTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO9/c1-13(2)31-18-15(16(27)17(18)28)24(19(29)33-22(6,7)8,12-14(26)32-21(3,4)5)25-20(30)34-23(9,10)11/h13H,12H2,1-11H3,(H,25,30).
What are the key properties of ditert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
ditert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 483.56 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 11620002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).