(2-phenylacetyl) 3-amino-4-hydroxybenzoate

C15H13NO4 — CID 11708822

IUPAC(2-phenylacetyl) 3-amino-4-hydroxybenzoate
SMILESNc1cc(C(=O)OC(=O)Cc2ccccc2)ccc1O
InChIInChI=1S/C15H13NO4/c16-12-9-11(6-7-13(12)17)15(19)20-14(18)8-10-4-2-1-3-5-10/h1-7,9,17H,8,16H2
InChIKeyYGJBUUSTEBCSBR-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.90
Rot. Bonds3

About (2-phenylacetyl) 3-amino-4-hydroxybenzoate

(2-phenylacetyl) 3-amino-4-hydroxybenzoate (PubChem CID 11708822) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is (2-phenylacetyl) 3-amino-4-hydroxybenzoate.

Molecular Properties

Compound Name(2-phenylacetyl) 3-amino-4-hydroxybenzoate
PubChem CID11708822
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name(2-phenylacetyl) 3-amino-4-hydroxybenzoate
SMILESNc1cc(C(=O)OC(=O)Cc2ccccc2)ccc1O
InChIInChI=1S/C15H13NO4/c16-12-9-11(6-7-13(12)17)15(19)20-14(18)8-10-4-2-1-3-5-10/h1-7,9,17H,8,16H2
InChIKeyYGJBUUSTEBCSBR-UHFFFAOYSA-N
XLogP1.90
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-amino-4-hydroxybenzoate
CID 154120307
(2-phenylacetyl) 4-fluorobenzoate
CID 174678547
(2-phenylacetyl) 2-aminobenzoate
CID 157127364
3-amino-4-hydroxybenzoic acid
CID 161134080
2-(2-amino-4-phenylmethoxycarbonylphenyl)acetic acid
CID 140983421
(2-amino-4-benzoylphenyl) 3-amino-4-hydroxybenzoate
CID 57166754
(2-phenylacetyl) 2-cyanoacetate
CID 162512622
(2-phenylacetyl) propanoate
CID 91029268
benzyl 3-chloro-4-hydroxybenzoate
CID 54290465
(2-phenylacetyl) 2-phenylacetate;pyridine
CID 88818246
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
(2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162739375

Frequently Asked Questions

What is the IUPAC name of (2-phenylacetyl) 3-amino-4-hydroxybenzoate?
The IUPAC name of (2-phenylacetyl) 3-amino-4-hydroxybenzoate (CID 11708822) is (2-phenylacetyl) 3-amino-4-hydroxybenzoate.
What is the SMILES notation for (2-phenylacetyl) 3-amino-4-hydroxybenzoate?
The canonical SMILES for (2-phenylacetyl) 3-amino-4-hydroxybenzoate is Nc1cc(C(=O)OC(=O)Cc2ccccc2)ccc1O.
What is the InChIKey of (2-phenylacetyl) 3-amino-4-hydroxybenzoate?
The InChIKey is YGJBUUSTEBCSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c16-12-9-11(6-7-13(12)17)15(19)20-14(18)8-10-4-2-1-3-5-10/h1-7,9,17H,8,16H2.
What are the key properties of (2-phenylacetyl) 3-amino-4-hydroxybenzoate?
(2-phenylacetyl) 3-amino-4-hydroxybenzoate has a molecular weight of 271.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylacetyl) 3-amino-4-hydroxybenzoate is sourced from PubChem (CID 11708822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).