3-(3-benzamido-4-hydroxyphenyl)propanoic acid

C16H15NO4 — CID 58017754

IUPAC3-(3-benzamido-4-hydroxyphenyl)propanoic acid
SMILESO=C(O)CCc1ccc(O)c(NC(=O)c2ccccc2)c1
InChIInChI=1S/C16H15NO4/c18-14-8-6-11(7-9-15(19)20)10-13(14)17-16(21)12-4-2-1-3-5-12/h1-6,8,10,18H,7,9H2,(H,17,21)(H,19,20)
InChIKeyKWPBVGRPLCXNQQ-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.66
Rot. Bonds5

About 3-(3-benzamido-4-hydroxyphenyl)propanoic acid

3-(3-benzamido-4-hydroxyphenyl)propanoic acid (PubChem CID 58017754) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-(3-benzamido-4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-benzamido-4-hydroxyphenyl)propanoic acid
PubChem CID58017754
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name3-(3-benzamido-4-hydroxyphenyl)propanoic acid
SMILESO=C(O)CCc1ccc(O)c(NC(=O)c2ccccc2)c1
InChIInChI=1S/C16H15NO4/c18-14-8-6-11(7-9-15(19)20)10-13(14)17-16(21)12-4-2-1-3-5-12/h1-6,8,10,18H,7,9H2,(H,17,21)(H,19,20)
InChIKeyKWPBVGRPLCXNQQ-UHFFFAOYSA-N
XLogP2.66
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-benzamidobenzoyl)amino]phenyl]propanoic acid
CID 23593002
2-benzamido-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 78799601
N-(2-hydroxy-5-propylphenyl)-4-(4-phenylbutoxy)benzamide
CID 15106554
2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108741692
2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid
CID 108764240
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
N-(4-amino-2,5-dihydroxyphenyl)benzamide
CID 21114775
2-[3-[(3-ethoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108741732
4-(1,3-dihydroisoindol-2-ylmethyl)-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 25155163
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
3-(3,4-dibenzoyloxyphenyl)propanoic acid
CID 19097459

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzamido-4-hydroxyphenyl)propanoic acid?
The IUPAC name of 3-(3-benzamido-4-hydroxyphenyl)propanoic acid (CID 58017754) is 3-(3-benzamido-4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3-benzamido-4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 3-(3-benzamido-4-hydroxyphenyl)propanoic acid is O=C(O)CCc1ccc(O)c(NC(=O)c2ccccc2)c1.
What is the InChIKey of 3-(3-benzamido-4-hydroxyphenyl)propanoic acid?
The InChIKey is KWPBVGRPLCXNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-14-8-6-11(7-9-15(19)20)10-13(14)17-16(21)12-4-2-1-3-5-12/h1-6,8,10,18H,7,9H2,(H,17,21)(H,19,20).
What are the key properties of 3-(3-benzamido-4-hydroxyphenyl)propanoic acid?
3-(3-benzamido-4-hydroxyphenyl)propanoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzamido-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 58017754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).