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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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).