ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate

C18H34N2O8S — CID 155093571

IUPACditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CCC(NS(=O)(=O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O8S/c1-16(2,3)26-13(21)11-10-12(14(22)27-17(4,5)6)19-29(24,25)20-15(23)28-18(7,8)9/h12,19H,10-11H2,1-9H3,(H,20,23)
InChIKeyOHKAJBQYCFQEPH-UHFFFAOYSA-N
MW438.54 g/mol
LogP2.18
Rot. Bonds7

About ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate

ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate (PubChem CID 155093571) has the molecular formula C18H34N2O8S and a molecular weight of 438.54 g/mol. Its IUPAC name is ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate
PubChem CID155093571
Molecular FormulaC18H34N2O8S
Molecular Weight438.54 g/mol
Exact Mass438.20
IUPAC Nameditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CCC(NS(=O)(=O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O8S/c1-16(2,3)26-13(21)11-10-12(14(22)27-17(4,5)6)19-29(24,25)20-15(23)28-18(7,8)9/h12,19H,10-11H2,1-9H3,(H,20,23)
InChIKeyOHKAJBQYCFQEPH-UHFFFAOYSA-N
XLogP2.18
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanoate
CID 53315637
(2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid
CID 114005093
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate
CID 15014351
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528
1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 89377017
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295139
tert-butyl N-(propan-2-ylsulfamoyl)carbamate;molecular hydrogen
CID 176960460
ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate
CID 67589850
tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate
CID 172741943
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 157129145
tert-butyl (2S)-2-(methanesulfonamido)-4-methylpentanoate
CID 86641981

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate?
The IUPAC name of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate (CID 155093571) is ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate.
What is the SMILES notation for ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate?
The canonical SMILES for ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate is CC(C)(C)OC(=O)CCC(NS(=O)(=O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate?
The InChIKey is OHKAJBQYCFQEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O8S/c1-16(2,3)26-13(21)11-10-12(14(22)27-17(4,5)6)19-29(24,25)20-15(23)28-18(7,8)9/h12,19H,10-11H2,1-9H3,(H,20,23).
What are the key properties of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate?
ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate has a molecular weight of 438.54 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate is sourced from PubChem (CID 155093571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).