3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid

C16H22N2O6 — CID 119167083

IUPAC3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)C(C)NC(C)=O)cc1OC
InChIInChI=1S/C16H22N2O6/c1-9(17-10(2)19)16(22)18-12(8-15(20)21)11-5-6-13(23-3)14(7-11)24-4/h5-7,9,12H,8H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)
InChIKeyDFJFMVZUGXLNJQ-UHFFFAOYSA-N
MW338.36 g/mol
LogP0.86
Rot. Bonds8

About 3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid

3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 119167083) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID119167083
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)C(C)NC(C)=O)cc1OC
InChIInChI=1S/C16H22N2O6/c1-9(17-10(2)19)16(22)18-12(8-15(20)21)11-5-6-13(23-3)14(7-11)24-4/h5-7,9,12H,8H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)
InChIKeyDFJFMVZUGXLNJQ-UHFFFAOYSA-N
XLogP0.86
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 5121115
N-[(1R,3S)-3-acetamido-1,3-bis(3,4-dimethoxyphenyl)propyl]acetamide
CID 14816122
(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 104941201
3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid
CID 120512487
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
(3R)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69230254
3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69225556
3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011
3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 3621497
3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119166945
(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane
CID 162177214
(3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 1267320

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid (CID 119167083) is 3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)C(C)NC(C)=O)cc1OC.
What is the InChIKey of 3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is DFJFMVZUGXLNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-9(17-10(2)19)16(22)18-12(8-15(20)21)11-5-6-13(23-3)14(7-11)24-4/h5-7,9,12H,8H2,1-4H3,(H,17,19)(H,18,22)(H,20,21).
What are the key properties of 3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid?
3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 338.36 g/mol, XLogP of 0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 119167083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).