methyl (2R)-2-[(4-fluorophenyl)methyl-(3-oxobutanoyl)amino]-4-methylpentanoate

C18H24FNO4 — CID 24808173

IUPACmethyl (2R)-2-[(4-fluorophenyl)methyl-(3-oxobutanoyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)N(Cc1ccc(F)cc1)C(=O)CC(C)=O
InChIInChI=1S/C18H24FNO4/c1-12(2)9-16(18(23)24-4)20(17(22)10-13(3)21)11-14-5-7-15(19)8-6-14/h5-8,12,16H,9-11H2,1-4H3/t16-/m1/s1
InChIKeyVFUFFWVMLNSNCL-MRXNPFEDSA-N
MW337.39 g/mol
LogP2.72
Rot. Bonds8

About methyl (2R)-2-[(4-fluorophenyl)methyl-(3-oxobutanoyl)amino]-4-methylpentanoate

methyl (2R)-2-[(4-fluorophenyl)methyl-(3-oxobutanoyl)amino]-4-methylpentanoate (PubChem CID 24808173) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is methyl (2R)-2-[(4-fluorophenyl)methyl-(3-oxobutanoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-fluorophenyl)methyl-(3-oxobutanoyl)amino]-4-methylpentanoate
PubChem CID24808173
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Namemethyl (2R)-2-[(4-fluorophenyl)methyl-(3-oxobutanoyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)N(Cc1ccc(F)cc1)C(=O)CC(C)=O
InChIInChI=1S/C18H24FNO4/c1-12(2)9-16(18(23)24-4)20(17(22)10-13(3)21)11-14-5-7-15(19)8-6-14/h5-8,12,16H,9-11H2,1-4H3/t16-/m1/s1
InChIKeyVFUFFWVMLNSNCL-MRXNPFEDSA-N
XLogP2.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl [3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]acetate
CID 665123
L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-, methyl ester
CID 3042457
(2S)-4-acetyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one
CID 54693633
(2R)-4-acetyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one
CID 54693642
Ethyl 2-{4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl}butanoate
CID 16027898
Sarcosine, N-(4-fluorobenzoyl)-, isohexyl ester
CID 91711896
Sarcosine, N-(2-fluorobenzoyl)-, isohexyl ester
CID 91711910
methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate
CID 15487552
Methyl 2-[(4-fluorophenyl)methyl-methoxycarbonylamino]-2-methylpropanoate
CID 71568973
methyl (2S)-3-(4-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 177220955
dimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 11222985
methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate
CID 134939920

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-fluorophenyl)methyl-(3-oxobutanoyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[(4-fluorophenyl)methyl-(3-oxobutanoyl)amino]-4-methylpentanoate (CID 24808173) is methyl (2R)-2-[(4-fluorophenyl)methyl-(3-oxobutanoyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[(4-fluorophenyl)methyl-(3-oxobutanoyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[(4-fluorophenyl)methyl-(3-oxobutanoyl)amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)N(Cc1ccc(F)cc1)C(=O)CC(C)=O.
What is the InChIKey of methyl (2R)-2-[(4-fluorophenyl)methyl-(3-oxobutanoyl)amino]-4-methylpentanoate?
The InChIKey is VFUFFWVMLNSNCL-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-12(2)9-16(18(23)24-4)20(17(22)10-13(3)21)11-14-5-7-15(19)8-6-14/h5-8,12,16H,9-11H2,1-4H3/t16-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-fluorophenyl)methyl-(3-oxobutanoyl)amino]-4-methylpentanoate?
methyl (2R)-2-[(4-fluorophenyl)methyl-(3-oxobutanoyl)amino]-4-methylpentanoate has a molecular weight of 337.39 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-fluorophenyl)methyl-(3-oxobutanoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 24808173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).