3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid

C14H15NO5 — CID 60987026

IUPAC3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C14H15NO5/c1-15(5-4-13(17)18)8-9-6-14(19)20-12-7-10(16)2-3-11(9)12/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18)
InChIKeyCGTGBCRQZFLGAM-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.41
Rot. Bonds5

About 3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid

3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid (PubChem CID 60987026) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
PubChem CID60987026
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C14H15NO5/c1-15(5-4-13(17)18)8-9-6-14(19)20-12-7-10(16)2-3-11(9)12/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18)
InChIKeyCGTGBCRQZFLGAM-UHFFFAOYSA-N
XLogP1.41
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic 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

4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 115319311
7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 154798950
7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one
CID 79390669
N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 8767253
3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 43466420
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
4-[[cyclobutyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 139011442
4-[[ethyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 60685720
7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one
CID 112580823
methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate
CID 158000063
(2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83195243
(2S)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83193373

Frequently Asked Questions

What is the IUPAC name of 3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid (CID 60987026) is 3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of 3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid?
The InChIKey is CGTGBCRQZFLGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-15(5-4-13(17)18)8-9-6-14(19)20-12-7-10(16)2-3-11(9)12/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18).
What are the key properties of 3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid?
3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 60987026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).