ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate

C27H27N3O4 — CID 147920892

IUPACethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27N3O4/c1-2-34-27(33)25-22(15-18-13-14-29-23(28)16-18)26(32)30(25)24(31)17-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,16,21-22,25H,2,15,17H2,1H3,(H2,28,29)/t22-,25+/m1/s1
InChIKeyIIADCDWIIROLNI-RDGATRHJSA-N
MW457.53 g/mol
LogP3.35
Rot. Bonds8

About ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate

ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate (PubChem CID 147920892) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate
PubChem CID147920892
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Nameethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27N3O4/c1-2-34-27(33)25-22(15-18-13-14-29-23(28)16-18)26(32)30(25)24(31)17-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,16,21-22,25H,2,15,17H2,1H3,(H2,28,29)/t22-,25+/m1/s1
InChIKeyIIADCDWIIROLNI-RDGATRHJSA-N
XLogP3.35
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate with MolForge

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Related Compounds

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide
CID 157290882
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate
CID 157401071
benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 126557070
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
CID 91167581
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid
CID 148520362
(3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxymethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one
CID 148786590
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide
CID 161002981
ethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate
CID 123872204
ethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate
CID 174178160
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide
CID 118299696
(3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(2,2-diphenylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
CID 138546249
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide
CID 159908324

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate (CID 147920892) is ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate?
The InChIKey is IIADCDWIIROLNI-RDGATRHJSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-2-34-27(33)25-22(15-18-13-14-29-23(28)16-18)26(32)30(25)24(31)17-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,16,21-22,25H,2,15,17H2,1H3,(H2,28,29)/t22-,25+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate?
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 147920892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).