methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate

C19H22N2O5 — CID 20640313

IUPACmethyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C19H22N2O5/c1-24-15-5-4-6-16(25-2)17(15)18(22)21-14(19(23)26-3)11-12-7-9-13(20)10-8-12/h4-10,14H,11,20H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyHGDBRWLJLNSGEF-AWEZNQCLSA-N
MW358.39 g/mol
LogP1.80
Rot. Bonds7

About methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate

methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate (PubChem CID 20640313) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate
PubChem CID20640313
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Namemethyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C19H22N2O5/c1-24-15-5-4-6-16(25-2)17(15)18(22)21-14(19(23)26-3)11-12-7-9-13(20)10-8-12/h4-10,14H,11,20H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyHGDBRWLJLNSGEF-AWEZNQCLSA-N
XLogP1.80
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-aminophenyl)propanoate
CID 175234743
(2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70138157
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397412
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
CID 66842913
ethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate
CID 57077994
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
methyl (2R)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 720743
methyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate
CID 57182891

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate (CID 20640313) is methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)c1c(OC)cccc1OC.
What is the InChIKey of methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate?
The InChIKey is HGDBRWLJLNSGEF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-24-15-5-4-6-16(25-2)17(15)18(22)21-14(19(23)26-3)11-12-7-9-13(20)10-8-12/h4-10,14H,11,20H2,1-3H3,(H,21,22)/t14-/m0/s1.
What are the key properties of methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate?
methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate has a molecular weight of 358.39 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate is sourced from PubChem (CID 20640313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).