methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate

C21H25NO6 — CID 71905565

IUPACmethyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ccccc1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H25NO6/c1-14(21(24)28-5)22(13-15-9-7-6-8-10-15)20(23)16-11-17(25-2)19(27-4)18(12-16)26-3/h6-12,14H,13H2,1-5H3/t14-/m0/s1
InChIKeyBUUAQJMFPFHUED-AWEZNQCLSA-N
MW387.43 g/mol
LogP2.92
Rot. Bonds8

About methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate

methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate (PubChem CID 71905565) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate
PubChem CID71905565
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Namemethyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ccccc1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H25NO6/c1-14(21(24)28-5)22(13-15-9-7-6-8-10-15)20(23)16-11-17(25-2)19(27-4)18(12-16)26-3/h6-12,14H,13H2,1-5H3/t14-/m0/s1
InChIKeyBUUAQJMFPFHUED-AWEZNQCLSA-N
XLogP2.92
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-3,4,5-trimethoxy-N-[(2R)-1-(2-methoxyphenyl)propan-2-yl]benzamide
CID 52501698
4-(2-amino-2-oxoethoxy)-N-benzyl-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 30100434
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
N-benzyl-3,4-dimethoxy-N-propan-2-ylbenzamide
CID 807482
methyl 2-[2-aminopropanoyl(benzyl)amino]propanoate
CID 76625736
(2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide
CID 986606
methyl 2-[benzyl(pyrazine-2-carbonyl)amino]propanoate
CID 119052947
3,5-dimethoxy-N-(2-methylpropyl)-4-phenylmethoxy-N-propan-2-ylbenzamide
CID 55602174
[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572185
1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea
CID 112975497
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate (CID 71905565) is methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate is COC(=O)[C@H](C)N(Cc1ccccc1)C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate?
The InChIKey is BUUAQJMFPFHUED-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25NO6/c1-14(21(24)28-5)22(13-15-9-7-6-8-10-15)20(23)16-11-17(25-2)19(27-4)18(12-16)26-3/h6-12,14H,13H2,1-5H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate?
methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate has a molecular weight of 387.43 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate is sourced from PubChem (CID 71905565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).