ethyl (2S)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]-4-phenylbutanoate

C23H26N2O6 — CID 18599696

IUPACethyl (2S)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CCc1ccccc1)NOC(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C23H26N2O6/c1-2-29-23(28)18(13-12-17-8-4-3-5-9-17)24-31-22(27)16-25-19-10-6-7-11-20(19)30-15-14-21(25)26/h3-11,18,24H,2,12-16H2,1H3/t18-/m0/s1
InChIKeyOACHRKMPNQXQJE-SFHVURJKSA-N
MW426.47 g/mol
LogP2.41
Rot. Bonds9

About ethyl (2S)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]-4-phenylbutanoate

ethyl (2S)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]-4-phenylbutanoate (PubChem CID 18599696) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]-4-phenylbutanoate
PubChem CID18599696
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Nameethyl (2S)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CCc1ccccc1)NOC(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C23H26N2O6/c1-2-29-23(28)18(13-12-17-8-4-3-5-9-17)24-31-22(27)16-25-19-10-6-7-11-20(19)30-15-14-21(25)26/h3-11,18,24H,2,12-16H2,1H3/t18-/m0/s1
InChIKeyOACHRKMPNQXQJE-SFHVURJKSA-N
XLogP2.41
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]-4-phenylbutanoate with MolForge

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Related Compounds

benzyl 4-[(4S)-5-ethoxy-5-oxo-4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]pentyl]piperidine-1-carboxylate
CID 56620696
2-(4-methoxyphenyl)ethyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630562
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630923
ethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride
CID 70045199
2-[(3S)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride
CID 70046819
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8959266
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630636
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630378
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630395
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
(3-chlorophenyl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8629989
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630146

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]-4-phenylbutanoate?
The IUPAC name of ethyl (2S)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]-4-phenylbutanoate (CID 18599696) is ethyl (2S)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]-4-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]-4-phenylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]-4-phenylbutanoate is CCOC(=O)[C@H](CCc1ccccc1)NOC(=O)CN1C(=O)CCOc2ccccc21.
What is the InChIKey of ethyl (2S)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]-4-phenylbutanoate?
The InChIKey is OACHRKMPNQXQJE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-2-29-23(28)18(13-12-17-8-4-3-5-9-17)24-31-22(27)16-25-19-10-6-7-11-20(19)30-15-14-21(25)26/h3-11,18,24H,2,12-16H2,1H3/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]-4-phenylbutanoate?
ethyl (2S)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]-4-phenylbutanoate has a molecular weight of 426.47 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]-4-phenylbutanoate is sourced from PubChem (CID 18599696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).