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

C21H25NO6 — CID 4190293

IUPAC3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H25NO6/c1-4-11-28-16-8-5-14(6-9-16)17(13-20(23)24)22-21(25)15-7-10-18(26-2)19(12-15)27-3/h5-10,12,17H,4,11,13H2,1-3H3,(H,22,25)(H,23,24)
InChIKeySJQORWBGPWVSHC-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.44
Rot. Bonds10

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

3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid (PubChem CID 4190293) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
PubChem CID4190293
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H25NO6/c1-4-11-28-16-8-5-14(6-9-16)17(13-20(23)24)22-21(25)15-7-10-18(26-2)19(12-15)27-3/h5-10,12,17H,4,11,13H2,1-3H3,(H,22,25)(H,23,24)
InChIKeySJQORWBGPWVSHC-UHFFFAOYSA-N
XLogP3.44
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid
CID 4182201
(3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044731
(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid
CID 7044624
(3S)-3-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 6988874
3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 108797098
3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 4020032
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
(3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 1267320
methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(3-methylbutoxy)benzoyl]amino]propanoate
CID 46657435

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid?
The IUPAC name of 3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid (CID 4190293) is 3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid?
The canonical SMILES for 3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid is CCCOc1ccc(C(CC(=O)O)NC(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid?
The InChIKey is SJQORWBGPWVSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-4-11-28-16-8-5-14(6-9-16)17(13-20(23)24)22-21(25)15-7-10-18(26-2)19(12-15)27-3/h5-10,12,17H,4,11,13H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid?
3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid has a molecular weight of 387.43 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid is sourced from PubChem (CID 4190293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).