methyl 5-[methyl(3-oxobutanoyl)amino]-3-oxo-5-phenylpentanoate

C17H21NO5 — CID 58878449

IUPACmethyl 5-[methyl(3-oxobutanoyl)amino]-3-oxo-5-phenylpentanoate
SMILESCOC(=O)CC(=O)CC(c1ccccc1)N(C)C(=O)CC(C)=O
InChIInChI=1S/C17H21NO5/c1-12(19)9-16(21)18(2)15(13-7-5-4-6-8-13)10-14(20)11-17(22)23-3/h4-8,15H,9-11H2,1-3H3
InChIKeyOFLOBKIWZAIZMS-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.69
Rot. Bonds8

About methyl 5-[methyl(3-oxobutanoyl)amino]-3-oxo-5-phenylpentanoate

methyl 5-[methyl(3-oxobutanoyl)amino]-3-oxo-5-phenylpentanoate (PubChem CID 58878449) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 5-[methyl(3-oxobutanoyl)amino]-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 5-[methyl(3-oxobutanoyl)amino]-3-oxo-5-phenylpentanoate
PubChem CID58878449
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl 5-[methyl(3-oxobutanoyl)amino]-3-oxo-5-phenylpentanoate
SMILESCOC(=O)CC(=O)CC(c1ccccc1)N(C)C(=O)CC(C)=O
InChIInChI=1S/C17H21NO5/c1-12(19)9-16(21)18(2)15(13-7-5-4-6-8-13)10-14(20)11-17(22)23-3/h4-8,15H,9-11H2,1-3H3
InChIKeyOFLOBKIWZAIZMS-UHFFFAOYSA-N
XLogP1.69
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
CID 2899015
dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate
CID 24774528
Methyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate
CID 16759387
1-Tert-butyl 3-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate
CID 53420138
methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate
CID 16759882
ethyl (3S,4R)-1-benzyl-2-oxo-4-phenylpiperidine-3-carboxylate
CID 127051061
methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate
CID 16759895
methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate
CID 134916496
methyl 5-[N-ethyl-N-benzylcarbamoyl]-2,2-dimethyl-4,6-dioxocyclohexanecarboxyl ate
CID 6501551
ethyl (3R,4R)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 12168118
methyl (2S)-2-[(R)-(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate
CID 11572697
Ethyl 3-[[(ethoxycarbonyl)amino](2-fluorophenyl)methyl]-2-oxocyclohexanecarboxylate
CID 3764527

Frequently Asked Questions

What is the IUPAC name of methyl 5-[methyl(3-oxobutanoyl)amino]-3-oxo-5-phenylpentanoate?
The IUPAC name of methyl 5-[methyl(3-oxobutanoyl)amino]-3-oxo-5-phenylpentanoate (CID 58878449) is methyl 5-[methyl(3-oxobutanoyl)amino]-3-oxo-5-phenylpentanoate.
What is the SMILES notation for methyl 5-[methyl(3-oxobutanoyl)amino]-3-oxo-5-phenylpentanoate?
The canonical SMILES for methyl 5-[methyl(3-oxobutanoyl)amino]-3-oxo-5-phenylpentanoate is COC(=O)CC(=O)CC(c1ccccc1)N(C)C(=O)CC(C)=O.
What is the InChIKey of methyl 5-[methyl(3-oxobutanoyl)amino]-3-oxo-5-phenylpentanoate?
The InChIKey is OFLOBKIWZAIZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-12(19)9-16(21)18(2)15(13-7-5-4-6-8-13)10-14(20)11-17(22)23-3/h4-8,15H,9-11H2,1-3H3.
What are the key properties of methyl 5-[methyl(3-oxobutanoyl)amino]-3-oxo-5-phenylpentanoate?
methyl 5-[methyl(3-oxobutanoyl)amino]-3-oxo-5-phenylpentanoate has a molecular weight of 319.36 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[methyl(3-oxobutanoyl)amino]-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 58878449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).