ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate

C23H34N2O6 — CID 69231081

IUPACethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate
SMILESCCOC(=O)[C@H](CCC(=O)c1ccc(CN2CCOCC2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O6/c1-5-30-21(27)19(24-22(28)31-23(2,3)4)10-11-20(26)18-8-6-17(7-9-18)16-25-12-14-29-15-13-25/h6-9,19H,5,10-16H2,1-4H3,(H,24,28)/t19-/m0/s1
InChIKeyBQGOXVZVBOBFPV-IBGZPJMESA-N
MW434.53 g/mol
LogP2.94
Rot. Bonds9

About ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate

ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate (PubChem CID 69231081) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate
PubChem CID69231081
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate
SMILESCCOC(=O)[C@H](CCC(=O)c1ccc(CN2CCOCC2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O6/c1-5-30-21(27)19(24-22(28)31-23(2,3)4)10-11-20(26)18-8-6-17(7-9-18)16-25-12-14-29-15-13-25/h6-9,19H,5,10-16H2,1-4H3,(H,24,28)/t19-/m0/s1
InChIKeyBQGOXVZVBOBFPV-IBGZPJMESA-N
XLogP2.94
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate with MolForge

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Related Compounds

ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
ethyl (2S)-5-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 141145453
ethyl 4-[4-(morpholin-4-ylmethyl)phenyl]-4-oxobutanoate
CID 24724267
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-ylbutanoate
CID 59414273
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate
CID 67372607
tert-butyl N-[(1R)-1-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]phenyl]ethyl]carbamate
CID 171673596
ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90247408
ethyl (2R)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10545741
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate
CID 131972980
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
ethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 160943918

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate?
The IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate (CID 69231081) is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate?
The canonical SMILES for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate is CCOC(=O)[C@H](CCC(=O)c1ccc(CN2CCOCC2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate?
The InChIKey is BQGOXVZVBOBFPV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H34N2O6/c1-5-30-21(27)19(24-22(28)31-23(2,3)4)10-11-20(26)18-8-6-17(7-9-18)16-25-12-14-29-15-13-25/h6-9,19H,5,10-16H2,1-4H3,(H,24,28)/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate?
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate has a molecular weight of 434.53 g/mol, XLogP of 2.94, 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-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate is sourced from PubChem (CID 69231081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).