benzyl (2S,3R)-3-[2-(4-methylphenyl)ethyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate

C30H31NO4 — CID 157265009

IUPACbenzyl (2S,3R)-3-[2-(4-methylphenyl)ethyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate
SMILESCc1ccc(CC[C@H]2C(=O)N(C(=O)C[C@H](C)c3ccccc3)[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H31NO4/c1-21-13-15-23(16-14-21)17-18-26-28(30(34)35-20-24-9-5-3-6-10-24)31(29(26)33)27(32)19-22(2)25-11-7-4-8-12-25/h3-16,22,26,28H,17-20H2,1-2H3/t22-,26+,28-/m0/s1
InChIKeyJCGORENMACPDTK-MDBQKXLBSA-N
MW469.58 g/mol
LogP5.22
Rot. Bonds9

About benzyl (2S,3R)-3-[2-(4-methylphenyl)ethyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate

benzyl (2S,3R)-3-[2-(4-methylphenyl)ethyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate (PubChem CID 157265009) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is benzyl (2S,3R)-3-[2-(4-methylphenyl)ethyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-[2-(4-methylphenyl)ethyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate
PubChem CID157265009
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Namebenzyl (2S,3R)-3-[2-(4-methylphenyl)ethyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate
SMILESCc1ccc(CC[C@H]2C(=O)N(C(=O)C[C@H](C)c3ccccc3)[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H31NO4/c1-21-13-15-23(16-14-21)17-18-26-28(30(34)35-20-24-9-5-3-6-10-24)31(29(26)33)27(32)19-22(2)25-11-7-4-8-12-25/h3-16,22,26,28H,17-20H2,1-2H3/t22-,26+,28-/m0/s1
InChIKeyJCGORENMACPDTK-MDBQKXLBSA-N
XLogP5.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 163884229
benzyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;benzyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylic acid;methyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate
CID 160655264
1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate
CID 91191519
benzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylate
CID 118300618
[(2R)-2-phenylpropyl] 3-(4-methylphenyl)propanoate
CID 100981005
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate
CID 147920892
benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 126557070
benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate
CID 10633400
(4-methylphenyl)methyl 3-phenylpropyl carbonate
CID 22889315
benzyl (4R,5S)-3-[(3S)-3-amino-3-phenylpropanoyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 16723233
benzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate
CID 140683989
ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
CID 158770055

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-[2-(4-methylphenyl)ethyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate?
The IUPAC name of benzyl (2S,3R)-3-[2-(4-methylphenyl)ethyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate (CID 157265009) is benzyl (2S,3R)-3-[2-(4-methylphenyl)ethyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-3-[2-(4-methylphenyl)ethyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate?
The canonical SMILES for benzyl (2S,3R)-3-[2-(4-methylphenyl)ethyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate is Cc1ccc(CC[C@H]2C(=O)N(C(=O)C[C@H](C)c3ccccc3)[C@@H]2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S,3R)-3-[2-(4-methylphenyl)ethyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate?
The InChIKey is JCGORENMACPDTK-MDBQKXLBSA-N. The full InChI is InChI=1S/C30H31NO4/c1-21-13-15-23(16-14-21)17-18-26-28(30(34)35-20-24-9-5-3-6-10-24)31(29(26)33)27(32)19-22(2)25-11-7-4-8-12-25/h3-16,22,26,28H,17-20H2,1-2H3/t22-,26+,28-/m0/s1.
What are the key properties of benzyl (2S,3R)-3-[2-(4-methylphenyl)ethyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate?
benzyl (2S,3R)-3-[2-(4-methylphenyl)ethyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-[2-(4-methylphenyl)ethyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate is sourced from PubChem (CID 157265009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).