2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid

C16H15NO5 — CID 175832726

IUPAC2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid
SMILESCC(C(=O)Nc1ccccc1C(=O)O)c1cc(O)cc(O)c1
InChIInChI=1S/C16H15NO5/c1-9(10-6-11(18)8-12(19)7-10)15(20)17-14-5-3-2-4-13(14)16(21)22/h2-9,18-19H,1H3,(H,17,20)(H,21,22)
InChIKeyXDCVNQVPLBMZSZ-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.54
Rot. Bonds4

About 2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid

2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid (PubChem CID 175832726) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid
PubChem CID175832726
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid
SMILESCC(C(=O)Nc1ccccc1C(=O)O)c1cc(O)cc(O)c1
InChIInChI=1S/C16H15NO5/c1-9(10-6-11(18)8-12(19)7-10)15(20)17-14-5-3-2-4-13(14)16(21)22/h2-9,18-19H,1H3,(H,17,20)(H,21,22)
InChIKeyXDCVNQVPLBMZSZ-UHFFFAOYSA-N
XLogP2.54
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-phenylpropanoylamino)benzoate
CID 68817246
2-[[(2R)-2-amino-2-phenylacetyl]amino]benzoic acid
CID 61157364
2-(2-phenylsulfanylpropanoylamino)benzoic acid
CID 23990337
2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid
CID 139246752
2-[2-(3-chlorophenoxy)propanoylamino]benzoic acid
CID 2975075
2-[[2-[2-(4-phenylphenyl)propanoylamino]phenyl]methyl]benzoic acid
CID 10296681
CID 170843062
CID 170843062
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
N-(2-fluoro-4-hydroxyphenyl)-2-phenylpropanamide
CID 104920662
2-[[2-amino-2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 106312235
2-[2-(3-aminophenyl)propanoylamino]benzamide
CID 106590933
2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid
CID 589696

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid?
The IUPAC name of 2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid (CID 175832726) is 2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid?
The canonical SMILES for 2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid is CC(C(=O)Nc1ccccc1C(=O)O)c1cc(O)cc(O)c1.
What is the InChIKey of 2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid?
The InChIKey is XDCVNQVPLBMZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-9(10-6-11(18)8-12(19)7-10)15(20)17-14-5-3-2-4-13(14)16(21)22/h2-9,18-19H,1H3,(H,17,20)(H,21,22).
What are the key properties of 2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid?
2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid has a molecular weight of 301.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid is sourced from PubChem (CID 175832726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).