2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid

C16H17NO6 — CID 130355789

IUPAC2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid
SMILESCC(=O)CN(CC(=O)O)Cc1c(O)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C16H17NO6/c1-9-5-15(22)23-16-11(9)3-4-13(19)12(16)7-17(6-10(2)18)8-14(20)21/h3-5,19H,6-8H2,1-2H3,(H,20,21)
InChIKeyHYOFIWHPCUPLLD-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.28
Rot. Bonds6

About 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid

2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid (PubChem CID 130355789) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid
PubChem CID130355789
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid
SMILESCC(=O)CN(CC(=O)O)Cc1c(O)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C16H17NO6/c1-9-5-15(22)23-16-11(9)3-4-13(19)12(16)7-17(6-10(2)18)8-14(20)21/h3-5,19H,6-8H2,1-2H3,(H,20,21)
InChIKeyHYOFIWHPCUPLLD-UHFFFAOYSA-N
XLogP1.28
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 5350076
2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid
CID 175599461
1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid
CID 132585294
(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid
CID 167496418
8-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(3-methoxypropyl)amino]methyl]-7-hydroxy-4-methylchromen-2-one
CID 125429428
8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 6920052
8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 5391091
2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid
CID 5384392
8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one
CID 5395997
7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71754577
9-ethyl-5-methylfuro[3,2-g]chromen-7-one
CID 23459775
2-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 170269222

Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid?
The IUPAC name of 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid (CID 130355789) is 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid.
What is the SMILES notation for 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid?
The canonical SMILES for 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid is CC(=O)CN(CC(=O)O)Cc1c(O)ccc2c(C)cc(=O)oc12.
What is the InChIKey of 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid?
The InChIKey is HYOFIWHPCUPLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-9-5-15(22)23-16-11(9)3-4-13(19)12(16)7-17(6-10(2)18)8-14(20)21/h3-5,19H,6-8H2,1-2H3,(H,20,21).
What are the key properties of 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid?
2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid has a molecular weight of 319.31 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid is sourced from PubChem (CID 130355789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).