ethyl (2R,3S)-3-methyl-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]-3-phenylbutanoate

C24H24N2O4 — CID 132530308

IUPACethyl (2R,3S)-3-methyl-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]-3-phenylbutanoate
SMILESCCOC(=O)[C@H](CC(=O)c1nccn1-c1ccccc1)[C@](C)(C=O)c1ccccc1
InChIInChI=1S/C24H24N2O4/c1-3-30-23(29)20(24(2,17-27)18-10-6-4-7-11-18)16-21(28)22-25-14-15-26(22)19-12-8-5-9-13-19/h4-15,17,20H,3,16H2,1-2H3/t20-,24+/m0/s1
InChIKeyOTPQYRUPKSKTCV-GBXCKJPGSA-N
MW404.47 g/mol
LogP3.78
Rot. Bonds9

About ethyl (2R,3S)-3-methyl-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]-3-phenylbutanoate

ethyl (2R,3S)-3-methyl-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]-3-phenylbutanoate (PubChem CID 132530308) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is ethyl (2R,3S)-3-methyl-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-methyl-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]-3-phenylbutanoate
PubChem CID132530308
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Nameethyl (2R,3S)-3-methyl-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]-3-phenylbutanoate
SMILESCCOC(=O)[C@H](CC(=O)c1nccn1-c1ccccc1)[C@](C)(C=O)c1ccccc1
InChIInChI=1S/C24H24N2O4/c1-3-30-23(29)20(24(2,17-27)18-10-6-4-7-11-18)16-21(28)22-25-14-15-26(22)19-12-8-5-9-13-19/h4-15,17,20H,3,16H2,1-2H3/t20-,24+/m0/s1
InChIKeyOTPQYRUPKSKTCV-GBXCKJPGSA-N
XLogP3.78
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate
CID 132530310
(3R)-3-methyl-4-phenyl-1-(1-phenylimidazol-2-yl)butan-1-one
CID 162408817
tert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate
CID 138973770
(3S)-3-(3-methyl-1H-indol-2-yl)-3-phenyl-1-(1-phenylimidazol-2-yl)propan-1-one
CID 132991303
methyl N-[1-(4-methoxyphenyl)-3-oxo-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate
CID 138973768
ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate
CID 11459248
ethyl 2-(2-formylimidazol-1-yl)benzoate
CID 83383313
(2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one
CID 122233658
1-(1-ethylimidazol-2-yl)-2-methyl-2-phenylpropan-1-one
CID 63975640
ethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate
CID 132566025
(2S)-2-phenyl-1-(1-phenylimidazol-2-yl)-3-(N-propan-2-ylanilino)propan-1-one
CID 134955085
2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
CID 113360333

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-methyl-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]-3-phenylbutanoate?
The IUPAC name of ethyl (2R,3S)-3-methyl-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]-3-phenylbutanoate (CID 132530308) is ethyl (2R,3S)-3-methyl-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]-3-phenylbutanoate.
What is the SMILES notation for ethyl (2R,3S)-3-methyl-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]-3-phenylbutanoate?
The canonical SMILES for ethyl (2R,3S)-3-methyl-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]-3-phenylbutanoate is CCOC(=O)[C@H](CC(=O)c1nccn1-c1ccccc1)[C@](C)(C=O)c1ccccc1.
What is the InChIKey of ethyl (2R,3S)-3-methyl-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]-3-phenylbutanoate?
The InChIKey is OTPQYRUPKSKTCV-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-3-30-23(29)20(24(2,17-27)18-10-6-4-7-11-18)16-21(28)22-25-14-15-26(22)19-12-8-5-9-13-19/h4-15,17,20H,3,16H2,1-2H3/t20-,24+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-methyl-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]-3-phenylbutanoate?
ethyl (2R,3S)-3-methyl-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]-3-phenylbutanoate has a molecular weight of 404.47 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-methyl-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]-3-phenylbutanoate is sourced from PubChem (CID 132530308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).