methyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate

C18H32N2O7 — CID 46237589

IUPACmethyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate
SMILESCOC(=O)C(CCCC(C=O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O7/c1-17(2,3)26-15(23)19-12(11-21)9-8-10-13(14(22)25-7)20-16(24)27-18(4,5)6/h11-13H,8-10H2,1-7H3,(H,19,23)(H,20,24)
InChIKeyTVDULMUJMZWANN-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.32
Rot. Bonds8

About methyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate

methyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate (PubChem CID 46237589) has the molecular formula C18H32N2O7 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate
PubChem CID46237589
Molecular FormulaC18H32N2O7
Molecular Weight388.46 g/mol
Exact Mass388.22
IUPAC Namemethyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate
SMILESCOC(=O)C(CCCC(C=O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O7/c1-17(2,3)26-15(23)19-12(11-21)9-8-10-13(14(22)25-7)20-16(24)27-18(4,5)6/h11-13H,8-10H2,1-7H3,(H,19,23)(H,20,24)
InChIKeyTVDULMUJMZWANN-UHFFFAOYSA-N
XLogP2.32
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate 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 methyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate?
The IUPAC name of methyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate (CID 46237589) is methyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate.
What is the SMILES notation for methyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate?
The canonical SMILES for methyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate is COC(=O)C(CCCC(C=O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate?
The InChIKey is TVDULMUJMZWANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O7/c1-17(2,3)26-15(23)19-12(11-21)9-8-10-13(14(22)25-7)20-16(24)27-18(4,5)6/h11-13H,8-10H2,1-7H3,(H,19,23)(H,20,24).
What are the key properties of methyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate?
methyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate has a molecular weight of 388.46 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate is sourced from PubChem (CID 46237589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).