2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid

C20H19NO5 — CID 5466056

IUPAC2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
SMILESCc1cc(=O)oc2c(CNC(Cc3ccccc3)C(=O)O)c(O)ccc12
InChIInChI=1S/C20H19NO5/c1-12-9-18(23)26-19-14(12)7-8-17(22)15(19)11-21-16(20(24)25)10-13-5-3-2-4-6-13/h2-9,16,21-22H,10-11H2,1H3,(H,24,25)
InChIKeyMRUNGDSDRLASQM-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.59
Rot. Bonds6

About 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid

2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid (PubChem CID 5466056) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
PubChem CID5466056
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
SMILESCc1cc(=O)oc2c(CNC(Cc3ccccc3)C(=O)O)c(O)ccc12
InChIInChI=1S/C20H19NO5/c1-12-9-18(23)26-19-14(12)7-8-17(22)15(19)11-21-16(20(24)25)10-13-5-3-2-4-6-13/h2-9,16,21-22H,10-11H2,1H3,(H,24,25)
InChIKeyMRUNGDSDRLASQM-UHFFFAOYSA-N
XLogP2.59
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.59
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-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid (CID 5466056) is 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid is Cc1cc(=O)oc2c(CNC(Cc3ccccc3)C(=O)O)c(O)ccc12.
What is the InChIKey of 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid?
The InChIKey is MRUNGDSDRLASQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-12-9-18(23)26-19-14(12)7-8-17(22)15(19)11-21-16(20(24)25)10-13-5-3-2-4-6-13/h2-9,16,21-22H,10-11H2,1H3,(H,24,25).
What are the key properties of 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid?
2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid has a molecular weight of 353.37 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 5466056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).