2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid

C22H23NO5 — CID 6229226

IUPAC2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid
SMILESCCCC(NCc1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1O)C(=O)O
InChIInChI=1S/C22H23NO5/c1-3-7-17(22(26)27)23-12-16-13(2)10-18-20(21(16)25)15(11-19(24)28-18)14-8-5-4-6-9-14/h4-6,8-11,17,23,25H,3,7,12H2,1-2H3,(H,26,27)
InChIKeyMIAYPQQSTPAUKY-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.82
Rot. Bonds7

About 2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid

2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid (PubChem CID 6229226) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid
PubChem CID6229226
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid
SMILESCCCC(NCc1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1O)C(=O)O
InChIInChI=1S/C22H23NO5/c1-3-7-17(22(26)27)23-12-16-13(2)10-18-20(21(16)25)15(11-19(24)28-18)14-8-5-4-6-9-14/h4-6,8-11,17,23,25H,3,7,12H2,1-2H3,(H,26,27)
InChIKeyMIAYPQQSTPAUKY-UHFFFAOYSA-N
XLogP3.82
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride
CID 45370810
5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6920682
6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one
CID 5429176
7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one
CID 134912197
2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
CID 54977543
2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid
CID 65055420
(2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid
CID 42235240
ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate
CID 982342
ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
CID 1232628
N-[4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)phenyl]acetamide
CID 6540216
5,7-dimethyl-6-(4-methylphenyl)-4-phenylchromen-2-one
CID 6540169
2,3,4-trimethyl-9-phenylfuro[2,3-f]chromen-7-one
CID 707839

Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid?
The IUPAC name of 2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid (CID 6229226) is 2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid.
What is the SMILES notation for 2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid?
The canonical SMILES for 2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid is CCCC(NCc1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1O)C(=O)O.
What is the InChIKey of 2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid?
The InChIKey is MIAYPQQSTPAUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-7-17(22(26)27)23-12-16-13(2)10-18-20(21(16)25)15(11-19(24)28-18)14-8-5-4-6-9-14/h4-6,8-11,17,23,25H,3,7,12H2,1-2H3,(H,26,27).
What are the key properties of 2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid?
2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid has a molecular weight of 381.43 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid is sourced from PubChem (CID 6229226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).