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

C23H25NO5 — CID 75748254

IUPAC2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
SMILESCCCCc1cc(=O)oc2c(CNC(Cc3ccccc3)C(=O)O)c(O)ccc12
InChIInChI=1S/C23H25NO5/c1-2-3-9-16-13-21(26)29-22-17(16)10-11-20(25)18(22)14-24-19(23(27)28)12-15-7-5-4-6-8-15/h4-8,10-11,13,19,24-25H,2-3,9,12,14H2,1H3,(H,27,28)
InChIKeySFOHVNOYPYRRLD-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.63
Rot. Bonds9

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

2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid (PubChem CID 75748254) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
PubChem CID75748254
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
SMILESCCCCc1cc(=O)oc2c(CNC(Cc3ccccc3)C(=O)O)c(O)ccc12
InChIInChI=1S/C23H25NO5/c1-2-3-9-16-13-21(26)29-22-17(16)10-11-20(25)18(22)14-24-19(23(27)28)12-15-7-5-4-6-8-15/h4-8,10-11,13,19,24-25H,2-3,9,12,14H2,1H3,(H,27,28)
InChIKeySFOHVNOYPYRRLD-UHFFFAOYSA-N
XLogP3.63
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.63
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

(2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid
CID 42235240
(2R)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-4-methylpentanoic acid
CID 5417021
2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 6081282
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5417027
4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride
CID 45370577
(2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid
CID 42234471
4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride
CID 44667600
(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid
CID 167496418
4-butyl-8-methyl-7-phenylmethoxychromen-2-one
CID 2902407
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate
CID 7081826
(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3652151
8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride
CID 44667369

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid (CID 75748254) is 2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid is CCCCc1cc(=O)oc2c(CNC(Cc3ccccc3)C(=O)O)c(O)ccc12.
What is the InChIKey of 2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid?
The InChIKey is SFOHVNOYPYRRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-2-3-9-16-13-21(26)29-22-17(16)10-11-20(25)18(22)14-24-19(23(27)28)12-15-7-5-4-6-8-15/h4-8,10-11,13,19,24-25H,2-3,9,12,14H2,1H3,(H,27,28).
What are the key properties of 2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid?
2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid has a molecular weight of 395.46 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 75748254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).