7-O-tert-butyl 1-O-ethyl 1-O-methyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate

C24H35NO8 — CID 67716264

IUPAC7-O-tert-butyl 1-O-ethyl 1-O-methyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate
SMILESCCOC(=O)C(OC(=O)c1ccccc1)(C(=O)OC)C(N)CCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C24H35NO8/c1-6-31-22(29)24(21(28)30-5,33-20(27)17-13-9-7-10-14-17)18(25)15-11-8-12-16-19(26)32-23(2,3)4/h7,9-10,13-14,18H,6,8,11-12,15-16,25H2,1-5H3
InChIKeyHIBHUUFSIKSFRC-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.94
Rot. Bonds12

About 7-O-tert-butyl 1-O-ethyl 1-O-methyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate

7-O-tert-butyl 1-O-ethyl 1-O-methyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate (PubChem CID 67716264) has the molecular formula C24H35NO8 and a molecular weight of 465.54 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-ethyl 1-O-methyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-ethyl 1-O-methyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate
PubChem CID67716264
Molecular FormulaC24H35NO8
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC Name7-O-tert-butyl 1-O-ethyl 1-O-methyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate
SMILESCCOC(=O)C(OC(=O)c1ccccc1)(C(=O)OC)C(N)CCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C24H35NO8/c1-6-31-22(29)24(21(28)30-5,33-20(27)17-13-9-7-10-14-17)18(25)15-11-8-12-16-19(26)32-23(2,3)4/h7,9-10,13-14,18H,6,8,11-12,15-16,25H2,1-5H3
InChIKeyHIBHUUFSIKSFRC-UHFFFAOYSA-N
XLogP2.94
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-O-tert-butyl 1-O-ethyl 1-O-methyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-ethyl 1-O-methyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate?
The IUPAC name of 7-O-tert-butyl 1-O-ethyl 1-O-methyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate (CID 67716264) is 7-O-tert-butyl 1-O-ethyl 1-O-methyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate.
What is the SMILES notation for 7-O-tert-butyl 1-O-ethyl 1-O-methyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate?
The canonical SMILES for 7-O-tert-butyl 1-O-ethyl 1-O-methyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate is CCOC(=O)C(OC(=O)c1ccccc1)(C(=O)OC)C(N)CCCCCC(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 1-O-ethyl 1-O-methyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate?
The InChIKey is HIBHUUFSIKSFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO8/c1-6-31-22(29)24(21(28)30-5,33-20(27)17-13-9-7-10-14-17)18(25)15-11-8-12-16-19(26)32-23(2,3)4/h7,9-10,13-14,18H,6,8,11-12,15-16,25H2,1-5H3.
What are the key properties of 7-O-tert-butyl 1-O-ethyl 1-O-methyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate?
7-O-tert-butyl 1-O-ethyl 1-O-methyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate has a molecular weight of 465.54 g/mol, XLogP of 2.94, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-ethyl 1-O-methyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate is sourced from PubChem (CID 67716264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).