methyl 2-acetyl-3-oxo-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate

C22H23NO6 — CID 16759044

IUPACmethyl 2-acetyl-3-oxo-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)C(C(C)=O)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO6/c1-15(24)19(21(26)28-2)20(25)18(13-16-9-5-3-6-10-16)23-22(27)29-14-17-11-7-4-8-12-17/h3-12,18-19H,13-14H2,1-2H3,(H,23,27)
InChIKeyDWPFNBVNAILJTJ-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.47
Rot. Bonds9

About methyl 2-acetyl-3-oxo-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate

methyl 2-acetyl-3-oxo-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 16759044) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 2-acetyl-3-oxo-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-oxo-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID16759044
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Namemethyl 2-acetyl-3-oxo-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)C(C(C)=O)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO6/c1-15(24)19(21(26)28-2)20(25)18(13-16-9-5-3-6-10-16)23-22(27)29-14-17-11-7-4-8-12-17/h3-12,18-19H,13-14H2,1-2H3,(H,23,27)
InChIKeyDWPFNBVNAILJTJ-UHFFFAOYSA-N
XLogP2.47
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-acetyl-3-oxo-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl 2-acetyl-3-oxo-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate (CID 16759044) is methyl 2-acetyl-3-oxo-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl 2-acetyl-3-oxo-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl 2-acetyl-3-oxo-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate is COC(=O)C(C(C)=O)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-acetyl-3-oxo-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is DWPFNBVNAILJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-15(24)19(21(26)28-2)20(25)18(13-16-9-5-3-6-10-16)23-22(27)29-14-17-11-7-4-8-12-17/h3-12,18-19H,13-14H2,1-2H3,(H,23,27).
What are the key properties of methyl 2-acetyl-3-oxo-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate?
methyl 2-acetyl-3-oxo-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 397.43 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-oxo-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 16759044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).