benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate

C26H28N2O7 — CID 54128149

IUPACbenzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC1(NC(=O)Cc2ccccc2)C(=O)N(C(C(=O)OCc2ccccc2)=C(C)C)C1OC(C)=O
InChIInChI=1S/C26H28N2O7/c1-17(2)22(23(31)34-16-20-13-9-6-10-14-20)28-24(32)26(33-4,25(28)35-18(3)29)27-21(30)15-19-11-7-5-8-12-19/h5-14,25H,15-16H2,1-4H3,(H,27,30)
InChIKeyNSKXVEBANDSGEM-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.46
Rot. Bonds9

About benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate

benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 54128149) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
PubChem CID54128149
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Namebenzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC1(NC(=O)Cc2ccccc2)C(=O)N(C(C(=O)OCc2ccccc2)=C(C)C)C1OC(C)=O
InChIInChI=1S/C26H28N2O7/c1-17(2)22(23(31)34-16-20-13-9-6-10-14-20)28-24(32)26(33-4,25(28)35-18(3)29)27-21(30)15-19-11-7-5-8-12-19/h5-14,25H,15-16H2,1-4H3,(H,27,30)
InChIKeyNSKXVEBANDSGEM-UHFFFAOYSA-N
XLogP2.46
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

benzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate
CID 88677094
(2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid
CID 14193462
(2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid
CID 22847863
benzyl 2-[1-acetyl-3-diazo-7-oxo-2-(2-phenylacetyl)-4-oxa-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-methylbut-2-enoate
CID 88760272
benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate
CID 12961437
benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate
CID 163764358
(6R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70540972
methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate
CID 67947345
benzyl (2S,5R,6R)-6-cyano-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70508449
methyl (2R)-2-[(2S,3S)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate
CID 13430183
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate (CID 54128149) is benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate is COC1(NC(=O)Cc2ccccc2)C(=O)N(C(C(=O)OCc2ccccc2)=C(C)C)C1OC(C)=O.
What is the InChIKey of benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is NSKXVEBANDSGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-17(2)22(23(31)34-16-20-13-9-6-10-14-20)28-24(32)26(33-4,25(28)35-18(3)29)27-21(30)15-19-11-7-5-8-12-19/h5-14,25H,15-16H2,1-4H3,(H,27,30).
What are the key properties of benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 480.52 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 54128149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).