benzyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate

C17H23NO5 — CID 134841069

IUPACbenzyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
SMILESCC(C)(C)OC(=O)NCCC(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-10-9-14(19)11-15(20)22-12-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,18,21)
InChIKeyLNXRUFZETLMKJJ-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.60
Rot. Bonds7

About benzyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate

benzyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate (PubChem CID 134841069) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is benzyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate.

Molecular Properties

Compound Namebenzyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
PubChem CID134841069
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namebenzyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
SMILESCC(C)(C)OC(=O)NCCC(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-10-9-14(19)11-15(20)22-12-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,18,21)
InChIKeyLNXRUFZETLMKJJ-UHFFFAOYSA-N
XLogP2.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The IUPAC name of benzyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate (CID 134841069) is benzyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate.
What is the SMILES notation for benzyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The canonical SMILES for benzyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate is CC(C)(C)OC(=O)NCCC(=O)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The InChIKey is LNXRUFZETLMKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-10-9-14(19)11-15(20)22-12-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,18,21).
What are the key properties of benzyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
benzyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate has a molecular weight of 321.37 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate is sourced from PubChem (CID 134841069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).