(4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate

C24H24N4O6 — CID 86755102

IUPAC(4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate
SMILESCOc1ccc(COC(=O)C(=[N+]=[N-])C(=O)CCC2NC(=O)C2NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C24H24N4O6/c1-33-17-9-7-16(8-10-17)14-34-24(32)22(28-25)19(29)12-11-18-21(23(31)26-18)27-20(30)13-15-5-3-2-4-6-15/h2-10,18,21H,11-14H2,1H3,(H,26,31)(H,27,30)
InChIKeyYUHVDPDKLWQTBD-UHFFFAOYSA-N
MW464.48 g/mol
LogP0.98
Rot. Bonds11

About (4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate

(4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate (PubChem CID 86755102) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate
PubChem CID86755102
Molecular FormulaC24H24N4O6
Molecular Weight464.48 g/mol
Exact Mass464.17
IUPAC Name(4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate
SMILESCOc1ccc(COC(=O)C(=[N+]=[N-])C(=O)CCC2NC(=O)C2NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C24H24N4O6/c1-33-17-9-7-16(8-10-17)14-34-24(32)22(28-25)19(29)12-11-18-21(23(31)26-18)27-20(30)13-15-5-3-2-4-6-15/h2-10,18,21H,11-14H2,1H3,(H,26,31)(H,27,30)
InChIKeyYUHVDPDKLWQTBD-UHFFFAOYSA-N
XLogP0.98
TPSA147.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-diazo-3-oxo-5-[(2R,3S)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoic acid
CID 56975360
methyl 3-[4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoate
CID 67630207
benzyl 2-diazo-3-oxo-5-phenylpentanoate
CID 101341598
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-[(2-phenylacetyl)amino]propanamide
CID 24611994
2-(4-methoxyphenyl)-N-[1-(2-phenylacetyl)piperidin-4-yl]acetamide
CID 108549864
benzyl 2-diazo-5-methyl-3-oxohexanoate
CID 76539121
benzyl 5-(4-methoxyphenyl)-2-oxopentanoate
CID 18370787
(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
(4-methoxyphenyl)methyl (2S,4S,5S,6R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 98159171
(4-methoxyphenyl)methyl (6S,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615323
(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11091424
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate (CID 86755102) is (4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate is COc1ccc(COC(=O)C(=[N+]=[N-])C(=O)CCC2NC(=O)C2NC(=O)Cc2ccccc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate?
The InChIKey is YUHVDPDKLWQTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6/c1-33-17-9-7-16(8-10-17)14-34-24(32)22(28-25)19(29)12-11-18-21(23(31)26-18)27-20(30)13-15-5-3-2-4-6-15/h2-10,18,21H,11-14H2,1H3,(H,26,31)(H,27,30).
What are the key properties of (4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate?
(4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate has a molecular weight of 464.48 g/mol, XLogP of 0.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-diazo-3-oxo-5-[4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]pentanoate is sourced from PubChem (CID 86755102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).