benzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate

C21H20N2O6 — CID 67719105

IUPACbenzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate
SMILESCC(=O)OC1NC(=O)C1NC(=O)C(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H20N2O6/c1-13(24)29-20-17(19(26)23-20)22-18(25)16(15-10-6-3-7-11-15)21(27)28-12-14-8-4-2-5-9-14/h2-11,16-17,20H,12H2,1H3,(H,22,25)(H,23,26)
InChIKeyQDRJTNUQGIUWGO-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.02
Rot. Bonds7

About benzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate

benzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate (PubChem CID 67719105) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is benzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate
PubChem CID67719105
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Namebenzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate
SMILESCC(=O)OC1NC(=O)C1NC(=O)C(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H20N2O6/c1-13(24)29-20-17(19(26)23-20)22-18(25)16(15-10-6-3-7-11-15)21(27)28-12-14-8-4-2-5-9-14/h2-11,16-17,20H,12H2,1H3,(H,22,25)(H,23,26)
InChIKeyQDRJTNUQGIUWGO-UHFFFAOYSA-N
XLogP1.02
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[3-[(2-methoxy-2-phenylacetyl)amino]-4-oxoazetidin-2-yl] acetate
CID 57180808
[(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate
CID 18392500
[(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate
CID 57011545
[(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate
CID 101337948
[(2S,3S)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl] acetate
CID 11821934
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-(2-oxo-4-phenoxyazetidin-3-yl)carbamate
CID 54479778
benzyl N-[(2S)-1-[[(2S,3S)-2-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70097158
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
[(2S,3S)-3-[[(2S)-3-naphthalen-2-yl-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoyl]amino]-4-oxoazetidin-2-yl] acetate
CID 18392493
[3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate
CID 69443596

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate?
The IUPAC name of benzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate (CID 67719105) is benzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for benzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for benzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate is CC(=O)OC1NC(=O)C1NC(=O)C(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate?
The InChIKey is QDRJTNUQGIUWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-13(24)29-20-17(19(26)23-20)22-18(25)16(15-10-6-3-7-11-15)21(27)28-12-14-8-4-2-5-9-14/h2-11,16-17,20H,12H2,1H3,(H,22,25)(H,23,26).
What are the key properties of benzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate?
benzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate has a molecular weight of 396.40 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 67719105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).