2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane

C22H27NO4 — CID 162115556

IUPAC2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane
SMILESCC.CCC(=O)Cc1ccc(CC(NC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H21NO4.C2H6/c1-2-17(22)12-14-8-10-15(11-9-14)13-18(20(24)25)21-19(23)16-6-4-3-5-7-16;1-2/h3-11,18H,2,12-13H2,1H3,(H,21,23)(H,24,25);1-2H3
InChIKeyZGSGCNPJTWGIBV-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.66
Rot. Bonds8

About 2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane

2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane (PubChem CID 162115556) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane.

Molecular Properties

Compound Name2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane
PubChem CID162115556
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane
SMILESCC.CCC(=O)Cc1ccc(CC(NC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H21NO4.C2H6/c1-2-17(22)12-14-8-10-15(11-9-14)13-18(20(24)25)21-19(23)16-6-4-3-5-7-16;1-2/h3-11,18H,2,12-13H2,1H3,(H,21,23)(H,24,25);1-2H3
InChIKeyZGSGCNPJTWGIBV-UHFFFAOYSA-N
XLogP3.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119165638
(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717530
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
(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid
CID 174508075

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane?
The IUPAC name of 2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane (CID 162115556) is 2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane.
What is the SMILES notation for 2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane?
The canonical SMILES for 2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane is CC.CCC(=O)Cc1ccc(CC(NC(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane?
The InChIKey is ZGSGCNPJTWGIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4.C2H6/c1-2-17(22)12-14-8-10-15(11-9-14)13-18(20(24)25)21-19(23)16-6-4-3-5-7-16;1-2/h3-11,18H,2,12-13H2,1H3,(H,21,23)(H,24,25);1-2H3.
What are the key properties of 2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane?
2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane has a molecular weight of 369.46 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane is sourced from PubChem (CID 162115556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).