[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (2S,3S)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate

C30H31NO7 — CID 10625721

IUPAC[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (2S,3S)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
SMILESCOc1ccc(N2C(=O)[C@@H](Cc3ccc(O)cc3)[C@H]2C(=O)OCc2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C30H31NO7/c1-30(2,3)38-28(34)21-9-5-20(6-10-21)18-37-29(35)26-25(17-19-7-13-23(32)14-8-19)27(33)31(26)22-11-15-24(36-4)16-12-22/h5-16,25-26,32H,17-18H2,1-4H3/t25-,26-/m0/s1
InChIKeyAEMCEBPBQWWBAW-UIOOFZCWSA-N
MW517.58 g/mol
LogP4.67
Rot. Bonds8

About [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (2S,3S)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate

[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (2S,3S)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate (PubChem CID 10625721) has the molecular formula C30H31NO7 and a molecular weight of 517.58 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (2S,3S)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (2S,3S)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
PubChem CID10625721
Molecular FormulaC30H31NO7
Molecular Weight517.58 g/mol
Exact Mass517.21
IUPAC Name[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (2S,3S)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
SMILESCOc1ccc(N2C(=O)[C@@H](Cc3ccc(O)cc3)[C@H]2C(=O)OCc2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C30H31NO7/c1-30(2,3)38-28(34)21-9-5-20(6-10-21)18-37-29(35)26-25(17-19-7-13-23(32)14-8-19)27(33)31(26)22-11-15-24(36-4)16-12-22/h5-16,25-26,32H,17-18H2,1-4H3/t25-,26-/m0/s1
InChIKeyAEMCEBPBQWWBAW-UIOOFZCWSA-N
XLogP4.67
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (2S,3S)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (2S,3S)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate (CID 10625721) is [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (2S,3S)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (2S,3S)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (2S,3S)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate is COc1ccc(N2C(=O)[C@@H](Cc3ccc(O)cc3)[C@H]2C(=O)OCc2ccc(C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (2S,3S)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The InChIKey is AEMCEBPBQWWBAW-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H31NO7/c1-30(2,3)38-28(34)21-9-5-20(6-10-21)18-37-29(35)26-25(17-19-7-13-23(32)14-8-19)27(33)31(26)22-11-15-24(36-4)16-12-22/h5-16,25-26,32H,17-18H2,1-4H3/t25-,26-/m0/s1.
What are the key properties of [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (2S,3S)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (2S,3S)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate has a molecular weight of 517.58 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (2S,3S)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 10625721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).