ditert-butyl 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

C24H43NO7 — CID 86711090

IUPACditert-butyl 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C24H43NO7/c1-17(26)25-24(14-11-18(27)30-21(2,3)4,15-12-19(28)31-22(5,6)7)16-13-20(29)32-23(8,9)10/h11-16H2,1-10H3,(H,25,26)
InChIKeyGNEPBDTZHNPWKZ-UHFFFAOYSA-N
MW457.61 g/mol
LogP4.23
Rot. Bonds10

About ditert-butyl 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

ditert-butyl 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 86711090) has the molecular formula C24H43NO7 and a molecular weight of 457.61 g/mol. Its IUPAC name is ditert-butyl 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

Compound Nameditert-butyl 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
PubChem CID86711090
Molecular FormulaC24H43NO7
Molecular Weight457.61 g/mol
Exact Mass457.30
IUPAC Nameditert-butyl 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C24H43NO7/c1-17(26)25-24(14-11-18(27)30-21(2,3)4,15-12-19(28)31-22(5,6)7)16-13-20(29)32-23(8,9)10/h11-16H2,1-10H3,(H,25,26)
InChIKeyGNEPBDTZHNPWKZ-UHFFFAOYSA-N
XLogP4.23
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The IUPAC name of ditert-butyl 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 86711090) is ditert-butyl 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.
What is the SMILES notation for ditert-butyl 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The canonical SMILES for ditert-butyl 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is CC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The InChIKey is GNEPBDTZHNPWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO7/c1-17(26)25-24(14-11-18(27)30-21(2,3)4,15-12-19(28)31-22(5,6)7)16-13-20(29)32-23(8,9)10/h11-16H2,1-10H3,(H,25,26).
What are the key properties of ditert-butyl 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
ditert-butyl 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 457.61 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 86711090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).