5-acetyloxy-2-(2-phenylbutanoylamino)benzoic acid

C19H19NO5 — CID 2995296

IUPAC5-acetyloxy-2-(2-phenylbutanoylamino)benzoic acid
SMILESCCC(C(=O)Nc1ccc(OC(C)=O)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C19H19NO5/c1-3-15(13-7-5-4-6-8-13)18(22)20-17-10-9-14(25-12(2)21)11-16(17)19(23)24/h4-11,15H,3H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyBUWHXZJFLBJMFP-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.44
Rot. Bonds6

About 5-acetyloxy-2-(2-phenylbutanoylamino)benzoic acid

5-acetyloxy-2-(2-phenylbutanoylamino)benzoic acid (PubChem CID 2995296) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 5-acetyloxy-2-(2-phenylbutanoylamino)benzoic acid.

Molecular Properties

Compound Name5-acetyloxy-2-(2-phenylbutanoylamino)benzoic acid
PubChem CID2995296
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name5-acetyloxy-2-(2-phenylbutanoylamino)benzoic acid
SMILESCCC(C(=O)Nc1ccc(OC(C)=O)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C19H19NO5/c1-3-15(13-7-5-4-6-8-13)18(22)20-17-10-9-14(25-12(2)21)11-16(17)19(23)24/h4-11,15H,3H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyBUWHXZJFLBJMFP-UHFFFAOYSA-N
XLogP3.44
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid
CID 2204406
2-[[(2R)-2-phenylbutanoyl]amino]benzoate
CID 6957947
N-(2,4-dimethylphenyl)-2-phenylbutanamide
CID 2886746
N-(2-methoxy-4-methylphenyl)-2-phenylbutanamide
CID 3495763
5-acetyloxy-2-[[2-(2-chlorophenoxy)acetyl]amino]benzoic acid
CID 1330946
N-(4-fluorophenyl)-2-[[(2S)-2-phenylbutanoyl]amino]benzamide
CID 7312055
(2R)-N-(2-fluorophenyl)-2-phenylbutanamide
CID 7313846
N-(2-fluorophenyl)-2-phenylbutanamide
CID 3897268
N-(3,5-dimethoxyphenyl)-2-phenylbutanamide
CID 2924276
N-(2-bromo-4-chlorophenyl)-2-phenylbutanamide
CID 81272164
(2R)-2-phenyl-N-(2-phenylphenyl)butanamide
CID 1328236
(2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide
CID 7314167

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-2-(2-phenylbutanoylamino)benzoic acid?
The IUPAC name of 5-acetyloxy-2-(2-phenylbutanoylamino)benzoic acid (CID 2995296) is 5-acetyloxy-2-(2-phenylbutanoylamino)benzoic acid.
What is the SMILES notation for 5-acetyloxy-2-(2-phenylbutanoylamino)benzoic acid?
The canonical SMILES for 5-acetyloxy-2-(2-phenylbutanoylamino)benzoic acid is CCC(C(=O)Nc1ccc(OC(C)=O)cc1C(=O)O)c1ccccc1.
What is the InChIKey of 5-acetyloxy-2-(2-phenylbutanoylamino)benzoic acid?
The InChIKey is BUWHXZJFLBJMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-3-15(13-7-5-4-6-8-13)18(22)20-17-10-9-14(25-12(2)21)11-16(17)19(23)24/h4-11,15H,3H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 5-acetyloxy-2-(2-phenylbutanoylamino)benzoic acid?
5-acetyloxy-2-(2-phenylbutanoylamino)benzoic acid has a molecular weight of 341.36 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-2-(2-phenylbutanoylamino)benzoic acid is sourced from PubChem (CID 2995296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).