2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid

C13H12FNO5 — CID 102235108

IUPAC2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid
SMILESNC(CCc1cc(=O)oc2cc(O)c(F)cc12)C(=O)O
InChIInChI=1S/C13H12FNO5/c14-8-4-7-6(1-2-9(15)13(18)19)3-12(17)20-11(7)5-10(8)16/h3-5,9,16H,1-2,15H2,(H,18,19)
InChIKeyKQBLKERCHCZENV-UHFFFAOYSA-N
MW281.24 g/mol
LogP0.98
Rot. Bonds4

About 2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid

2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid (PubChem CID 102235108) has the molecular formula C13H12FNO5 and a molecular weight of 281.24 g/mol. Its IUPAC name is 2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid
PubChem CID102235108
Molecular FormulaC13H12FNO5
Molecular Weight281.24 g/mol
Exact Mass281.07
IUPAC Name2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid
SMILESNC(CCc1cc(=O)oc2cc(O)c(F)cc12)C(=O)O
InChIInChI=1S/C13H12FNO5/c14-8-4-7-6(1-2-9(15)13(18)19)3-12(17)20-11(7)5-10(8)16/h3-5,9,16H,1-2,15H2,(H,18,19)
InChIKeyKQBLKERCHCZENV-UHFFFAOYSA-N
XLogP0.98
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid
CID 72791619
2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
CID 60920978
(2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid
CID 88589779
(2R)-2-amino-3-(6,7-dimethoxy-2-oxochromen-4-yl)propanoic acid
CID 15337094
2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
CID 60929413
[(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium
CID 102072648
(2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid
CID 161200338
2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid
CID 175511239
6-bromo-7-hydroxy-4-propylchromen-2-one
CID 169006573
(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate
CID 66764594
2-amino-3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117329895
2-amino-4-(4-hydroxy-2-methoxy-3-methylphenyl)butanoic acid
CID 175320516

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid?
The IUPAC name of 2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid (CID 102235108) is 2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid.
What is the SMILES notation for 2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid?
The canonical SMILES for 2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid is NC(CCc1cc(=O)oc2cc(O)c(F)cc12)C(=O)O.
What is the InChIKey of 2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid?
The InChIKey is KQBLKERCHCZENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO5/c14-8-4-7-6(1-2-9(15)13(18)19)3-12(17)20-11(7)5-10(8)16/h3-5,9,16H,1-2,15H2,(H,18,19).
What are the key properties of 2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid?
2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid has a molecular weight of 281.24 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid is sourced from PubChem (CID 102235108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).