methyl (2S)-2-acetamido-4-oxo-4-(4-phenylphenyl)butanoate

C19H19NO4 — CID 135006355

IUPACmethyl (2S)-2-acetamido-4-oxo-4-(4-phenylphenyl)butanoate
SMILESCOC(=O)[C@H](CC(=O)c1ccc(-c2ccccc2)cc1)NC(C)=O
InChIInChI=1S/C19H19NO4/c1-13(21)20-17(19(23)24-2)12-18(22)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17H,12H2,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeyWJIOKONDDMAHKI-KRWDZBQOSA-N
MW325.36 g/mol
LogP2.60
Rot. Bonds6

About methyl (2S)-2-acetamido-4-oxo-4-(4-phenylphenyl)butanoate

methyl (2S)-2-acetamido-4-oxo-4-(4-phenylphenyl)butanoate (PubChem CID 135006355) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-4-oxo-4-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-4-oxo-4-(4-phenylphenyl)butanoate
PubChem CID135006355
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl (2S)-2-acetamido-4-oxo-4-(4-phenylphenyl)butanoate
SMILESCOC(=O)[C@H](CC(=O)c1ccc(-c2ccccc2)cc1)NC(C)=O
InChIInChI=1S/C19H19NO4/c1-13(21)20-17(19(23)24-2)12-18(22)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17H,12H2,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeyWJIOKONDDMAHKI-KRWDZBQOSA-N
XLogP2.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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DL-Phenylalanine, N-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (E)-
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[2-(Cyclohexylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
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2-oxo-2-phenylethyl N-acetylphenylalaninate
CID 2914367
[2-Oxo-2-(4-phenylphenyl)ethyl] 2-(carbamoylamino)propanoate
CID 5110657
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Methyl 4-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]oxymethyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-4-oxo-4-(4-phenylphenyl)butanoate?
The IUPAC name of methyl (2S)-2-acetamido-4-oxo-4-(4-phenylphenyl)butanoate (CID 135006355) is methyl (2S)-2-acetamido-4-oxo-4-(4-phenylphenyl)butanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-4-oxo-4-(4-phenylphenyl)butanoate?
The canonical SMILES for methyl (2S)-2-acetamido-4-oxo-4-(4-phenylphenyl)butanoate is COC(=O)[C@H](CC(=O)c1ccc(-c2ccccc2)cc1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-4-oxo-4-(4-phenylphenyl)butanoate?
The InChIKey is WJIOKONDDMAHKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13(21)20-17(19(23)24-2)12-18(22)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17H,12H2,1-2H3,(H,20,21)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-4-oxo-4-(4-phenylphenyl)butanoate?
methyl (2S)-2-acetamido-4-oxo-4-(4-phenylphenyl)butanoate has a molecular weight of 325.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-4-oxo-4-(4-phenylphenyl)butanoate is sourced from PubChem (CID 135006355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).