ethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate

C28H30N2O6 — CID 57077994

IUPACethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(C(=O)NCc2ccccc2)cc1)NC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C28H30N2O6/c1-4-36-28(33)22(30-27(32)25-23(34-2)11-8-12-24(25)35-3)17-19-13-15-21(16-14-19)26(31)29-18-20-9-6-5-7-10-20/h5-16,22H,4,17-18H2,1-3H3,(H,29,31)(H,30,32)/t22-/m0/s1
InChIKeyMBBLAXMZQMESPL-QFIPXVFZSA-N
MW490.56 g/mol
LogP3.54
Rot. Bonds11

About ethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate

ethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate (PubChem CID 57077994) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is ethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate
PubChem CID57077994
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Nameethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(C(=O)NCc2ccccc2)cc1)NC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C28H30N2O6/c1-4-36-28(33)22(30-27(32)25-23(34-2)11-8-12-24(25)35-3)17-19-13-15-21(16-14-19)26(31)29-18-20-9-6-5-7-10-20/h5-16,22H,4,17-18H2,1-3H3,(H,29,31)(H,30,32)/t22-/m0/s1
InChIKeyMBBLAXMZQMESPL-QFIPXVFZSA-N
XLogP3.54
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate with MolForge

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Related Compounds

ethyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 140996203
ethyl (2S)-2-benzamido-3-[2-hydroxy-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoate
CID 91283003
methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate
CID 20640313
methyl 3-(2-benzamido-3-ethoxy-3-oxopropyl)benzoate
CID 2801513
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
2,6-dimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 743463
ethyl (2S)-2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 57029347
ethyl (2S)-2-benzamido-3-(4-ethenylphenyl)propanoate
CID 135022569
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 43877540
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate?
The IUPAC name of ethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate (CID 57077994) is ethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate?
The canonical SMILES for ethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate is CCOC(=O)[C@H](Cc1ccc(C(=O)NCc2ccccc2)cc1)NC(=O)c1c(OC)cccc1OC.
What is the InChIKey of ethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate?
The InChIKey is MBBLAXMZQMESPL-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-4-36-28(33)22(30-27(32)25-23(34-2)11-8-12-24(25)35-3)17-19-13-15-21(16-14-19)26(31)29-18-20-9-6-5-7-10-20/h5-16,22H,4,17-18H2,1-3H3,(H,29,31)(H,30,32)/t22-/m0/s1.
What are the key properties of ethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate?
ethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate has a molecular weight of 490.56 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate is sourced from PubChem (CID 57077994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).