4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C22H15NO6 — CID 87132005

IUPAC4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNCC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C22H15NO6/c23-10-18(26)11-1-4-14(22(27)28)17(7-11)21-15-5-2-12(24)8-19(15)29-20-9-13(25)3-6-16(20)21/h1-9,24H,10,23H2,(H,27,28)
InChIKeyDKBGCKUHBAETCF-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.11
Rot. Bonds4

About 4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 87132005) has the molecular formula C22H15NO6 and a molecular weight of 389.36 g/mol. Its IUPAC name is 4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID87132005
Molecular FormulaC22H15NO6
Molecular Weight389.36 g/mol
Exact Mass389.09
IUPAC Name4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNCC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C22H15NO6/c23-10-18(26)11-1-4-14(22(27)28)17(7-11)21-15-5-2-12(24)8-19(15)29-20-9-13(25)3-6-16(20)21/h1-9,24H,10,23H2,(H,27,28)
InChIKeyDKBGCKUHBAETCF-UHFFFAOYSA-N
XLogP3.11
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid 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

2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid
CID 167576268
4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89434481
hydrazine;5-(hydrazinecarbonyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;hydrate
CID 158107197
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid
CID 156714542
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
[9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride
CID 135955112
4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 10196534
4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid
CID 20793710
5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102160110
5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 159496593
4-[5-[2-[2-[8-(3-amino-4-formylphenoxy)-5-oxooctoxy]ethoxy]ethoxy]pentanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58481152
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 87132005) is 4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is NCC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1.
What is the InChIKey of 4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is DKBGCKUHBAETCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO6/c23-10-18(26)11-1-4-14(22(27)28)17(7-11)21-15-5-2-12(24)8-19(15)29-20-9-13(25)3-6-16(20)21/h1-9,24H,10,23H2,(H,27,28).
What are the key properties of 4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 389.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 87132005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).