3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid

C16H23NO5 — CID 119227905

IUPAC3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCCOc1ccc(C(=O)N(C)CC(C)C(=O)O)cc1OCC
InChIInChI=1S/C16H23NO5/c1-5-21-13-8-7-12(9-14(13)22-6-2)15(18)17(4)10-11(3)16(19)20/h7-9,11H,5-6,10H2,1-4H3,(H,19,20)
InChIKeyAPLMOAURNPTFLO-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.28
Rot. Bonds8

About 3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid

3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid (PubChem CID 119227905) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid
PubChem CID119227905
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCCOc1ccc(C(=O)N(C)CC(C)C(=O)O)cc1OCC
InChIInChI=1S/C16H23NO5/c1-5-21-13-8-7-12(9-14(13)22-6-2)15(18)17(4)10-11(3)16(19)20/h7-9,11H,5-6,10H2,1-4H3,(H,19,20)
InChIKeyAPLMOAURNPTFLO-UHFFFAOYSA-N
XLogP2.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122086227
3,4-diethoxy-N,N-dimethylbenzamide
CID 3370911
3-amino-N-(2-cyanopropyl)-4-ethoxy-N-methylbenzamide
CID 61116071
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122002239
3-[(4-carbamoylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008504
4-ethoxy-N-(3-hydroxybutyl)-3-methoxy-N-methylbenzamide
CID 115673354
3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 62675508
3-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid
CID 119227817
3-[[2-[(2-ethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid
CID 120524322
bis(3,4-diethoxyphenyl)methanone
CID 135325793
2-[2-ethoxy-4-[1-(4-fluorophenyl)ethyl-methylcarbamoyl]phenoxy]acetic acid
CID 119179923
(2R)-2-[(3,4-diethoxybenzoyl)amino]-4-methylpentanoic acid
CID 119364336

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid (CID 119227905) is 3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid is CCOc1ccc(C(=O)N(C)CC(C)C(=O)O)cc1OCC.
What is the InChIKey of 3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is APLMOAURNPTFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-5-21-13-8-7-12(9-14(13)22-6-2)15(18)17(4)10-11(3)16(19)20/h7-9,11H,5-6,10H2,1-4H3,(H,19,20).
What are the key properties of 3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid?
3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 309.36 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119227905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).