2-[benzyl-(2-oxochromen-4-yl)amino]acetic acid

C18H15NO4 — CID 11120426

IUPAC2-[benzyl-(2-oxochromen-4-yl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)c1cc(=O)oc2ccccc12
InChIInChI=1S/C18H15NO4/c20-17(21)12-19(11-13-6-2-1-3-7-13)15-10-18(22)23-16-9-5-4-8-14(15)16/h1-10H,11-12H2,(H,20,21)
InChIKeyUXJAADJYYRDRBV-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.88
Rot. Bonds5

About 2-[benzyl-(2-oxochromen-4-yl)amino]acetic acid

2-[benzyl-(2-oxochromen-4-yl)amino]acetic acid (PubChem CID 11120426) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[benzyl-(2-oxochromen-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-(2-oxochromen-4-yl)amino]acetic acid
PubChem CID11120426
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name2-[benzyl-(2-oxochromen-4-yl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)c1cc(=O)oc2ccccc12
InChIInChI=1S/C18H15NO4/c20-17(21)12-19(11-13-6-2-1-3-7-13)15-10-18(22)23-16-9-5-4-8-14(15)16/h1-10H,11-12H2,(H,20,21)
InChIKeyUXJAADJYYRDRBV-UHFFFAOYSA-N
XLogP2.88
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[benzyl-(2-oxochromen-4-yl)amino]acetic 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

N-benzyl-N-methyl-4-oxochromene-2-carboxamide
CID 4056065
2-[2-fluoro-N-[(3-methylphenyl)methyl]anilino]acetic acid
CID 39372088
4-aminobutanoic acid;4-hydroxychromen-2-one
CID 139345020
2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid
CID 5384392
(2-oxochromen-4-yl)methylphosphonic acid
CID 138756323
4-[3-(bromomethyl)phenyl]chromen-2-one
CID 174877347
2-[N-[(3-carbamoylphenyl)methyl]anilino]acetic acid
CID 60838242
1,1-diaminourea;4-methylchromen-2-one
CID 174896620
2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid
CID 65056826
N-benzyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]hexanamide
CID 30343425
4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 136513690
(2-oxochromen-4-yl) phenylmethanesulfonate
CID 138404222

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2-oxochromen-4-yl)amino]acetic acid?
The IUPAC name of 2-[benzyl-(2-oxochromen-4-yl)amino]acetic acid (CID 11120426) is 2-[benzyl-(2-oxochromen-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[benzyl-(2-oxochromen-4-yl)amino]acetic acid?
The canonical SMILES for 2-[benzyl-(2-oxochromen-4-yl)amino]acetic acid is O=C(O)CN(Cc1ccccc1)c1cc(=O)oc2ccccc12.
What is the InChIKey of 2-[benzyl-(2-oxochromen-4-yl)amino]acetic acid?
The InChIKey is UXJAADJYYRDRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c20-17(21)12-19(11-13-6-2-1-3-7-13)15-10-18(22)23-16-9-5-4-8-14(15)16/h1-10H,11-12H2,(H,20,21).
What are the key properties of 2-[benzyl-(2-oxochromen-4-yl)amino]acetic acid?
2-[benzyl-(2-oxochromen-4-yl)amino]acetic acid has a molecular weight of 309.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2-oxochromen-4-yl)amino]acetic acid is sourced from PubChem (CID 11120426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).