2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid

C20H23NO6 — CID 100592353

IUPAC2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
SMILESCOc1cc(C(=O)N(CCc2ccccc2)CC(=O)O)cc(OC)c1OC
InChIInChI=1S/C20H23NO6/c1-25-16-11-15(12-17(26-2)19(16)27-3)20(24)21(13-18(22)23)10-9-14-7-5-4-6-8-14/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,23)
InChIKeyDTZVPQQTJOSLDS-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.48
Rot. Bonds9

About 2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid

2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid (PubChem CID 100592353) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
PubChem CID100592353
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
SMILESCOc1cc(C(=O)N(CCc2ccccc2)CC(=O)O)cc(OC)c1OC
InChIInChI=1S/C20H23NO6/c1-25-16-11-15(12-17(26-2)19(16)27-3)20(24)21(13-18(22)23)10-9-14-7-5-4-6-8-14/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,23)
InChIKeyDTZVPQQTJOSLDS-UHFFFAOYSA-N
XLogP2.48
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-hydroxyethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 71370887
2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]acetic acid
CID 66775075
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
N-(2-aminoethyl)-3,5-dimethoxy-4-methyl-N-(2-phenylethyl)benzamide
CID 120884398
2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid
CID 66775227
2-[(4-ethoxybenzoyl)-(2-phenylethyl)amino]acetic acid
CID 119347170
N-(2-hydroxyethyl)-3-methoxy-4-methyl-N-(2-phenylethyl)benzamide
CID 111122063
ethyl 3,5-dimethyl-4-[[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091660
2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid
CID 110077050
2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid
CID 125003534
2-[[2-(2-methoxy-5-methylphenyl)acetyl]-(2-phenylethyl)amino]acetic acid
CID 119347663

Frequently Asked Questions

What is the IUPAC name of 2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid?
The IUPAC name of 2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid (CID 100592353) is 2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid?
The canonical SMILES for 2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid is COc1cc(C(=O)N(CCc2ccccc2)CC(=O)O)cc(OC)c1OC.
What is the InChIKey of 2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid?
The InChIKey is DTZVPQQTJOSLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-25-16-11-15(12-17(26-2)19(16)27-3)20(24)21(13-18(22)23)10-9-14-7-5-4-6-8-14/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,23).
What are the key properties of 2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid?
2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid has a molecular weight of 373.41 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid is sourced from PubChem (CID 100592353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).