2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid

C18H20N2O3 — CID 54792366

IUPAC2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
SMILESCN(C)c1ccc(CC(NC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H20N2O3/c1-20(2)15-10-8-13(9-11-15)12-16(18(22)23)19-17(21)14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyUAZRQIHCOCMYOU-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.18
Rot. Bonds6

About 2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid

2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid (PubChem CID 54792366) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
PubChem CID54792366
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
SMILESCN(C)c1ccc(CC(NC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H20N2O3/c1-20(2)15-10-8-13(9-11-15)12-16(18(22)23)19-17(21)14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyUAZRQIHCOCMYOU-UHFFFAOYSA-N
XLogP2.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
CID 27228197
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid
CID 69460954
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane
CID 162115556
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde
CID 131965188
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 123385908

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid?
The IUPAC name of 2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid (CID 54792366) is 2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid?
The canonical SMILES for 2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid is CN(C)c1ccc(CC(NC(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid?
The InChIKey is UAZRQIHCOCMYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-20(2)15-10-8-13(9-11-15)12-16(18(22)23)19-17(21)14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid?
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid has a molecular weight of 312.37 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid is sourced from PubChem (CID 54792366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).