ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate

C21H22N2O5 — CID 7470331

IUPACethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)NC[C@H]2OCCc3ccccc32)cc1
InChIInChI=1S/C21H22N2O5/c1-2-27-21(26)15-7-9-16(10-8-15)23-20(25)19(24)22-13-18-17-6-4-3-5-14(17)11-12-28-18/h3-10,18H,2,11-13H2,1H3,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyUTHYTOQIADGNTK-GOSISDBHSA-N
MW382.42 g/mol
LogP2.23
Rot. Bonds5

About ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate

ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate (PubChem CID 7470331) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate
PubChem CID7470331
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)NC[C@H]2OCCc3ccccc32)cc1
InChIInChI=1S/C21H22N2O5/c1-2-27-21(26)15-7-9-16(10-8-15)23-20(25)19(24)22-13-18-17-6-4-3-5-14(17)11-12-28-18/h3-10,18H,2,11-13H2,1H3,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyUTHYTOQIADGNTK-GOSISDBHSA-N
XLogP2.23
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate with MolForge

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Related Compounds

N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 40918392
N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide
CID 3146898
N-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide
CID 2196990
ethyl 4-(2,3-dihydro-1H-inden-1-ylamino)benzoate
CID 43321711
ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171
ethyl 4-[[2-(2-morpholin-4-ylanilino)-2-oxoacetyl]amino]benzoate
CID 108500117
ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate
CID 3122901
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862
ethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92770835
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide
CID 166183005
2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 3132819

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate (CID 7470331) is ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)NC[C@H]2OCCc3ccccc32)cc1.
What is the InChIKey of ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate?
The InChIKey is UTHYTOQIADGNTK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-2-27-21(26)15-7-9-16(10-8-15)23-20(25)19(24)22-13-18-17-6-4-3-5-14(17)11-12-28-18/h3-10,18H,2,11-13H2,1H3,(H,22,24)(H,23,25)/t18-/m1/s1.
What are the key properties of ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate?
ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate has a molecular weight of 382.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 7470331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).