3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid

C22H27NO7 — CID 4182201

IUPAC3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C22H27NO7/c1-5-10-30-16-8-6-14(7-9-16)17(13-20(24)25)23-22(26)15-11-18(27-2)21(29-4)19(12-15)28-3/h6-9,11-12,17H,5,10,13H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyVFRGTJPOWOULNN-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.45
Rot. Bonds11

About 3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid

3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid (PubChem CID 4182201) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid
PubChem CID4182201
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C22H27NO7/c1-5-10-30-16-8-6-14(7-9-16)17(13-20(24)25)23-22(26)15-11-18(27-2)21(29-4)19(12-15)28-3/h6-9,11-12,17H,5,10,13H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyVFRGTJPOWOULNN-UHFFFAOYSA-N
XLogP3.45
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 4190293
(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid
CID 7044624
3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]-3-phenylpropanoic acid
CID 45461561
(3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044731
(3S)-3-(4-methoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 7291138
(3R)-3-[(2,4-dichlorobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044725
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-propoxybenzamide
CID 133160886
(3R)-3-[(3,4-dimethylbenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044672
(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7300620
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 3919338
3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 108797098
3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943199

Frequently Asked Questions

What is the IUPAC name of 3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid?
The IUPAC name of 3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid (CID 4182201) is 3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid?
The canonical SMILES for 3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid is CCCOc1ccc(C(CC(=O)O)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid?
The InChIKey is VFRGTJPOWOULNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7/c1-5-10-30-16-8-6-14(7-9-16)17(13-20(24)25)23-22(26)15-11-18(27-2)21(29-4)19(12-15)28-3/h6-9,11-12,17H,5,10,13H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of 3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid?
3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid has a molecular weight of 417.46 g/mol, XLogP of 3.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 4182201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).