(2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid

C15H14F3NO8 — CID 11349891

IUPAC(2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc(O)cc2oc(=O)cc(C[C@H](N)C(=O)O)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13NO6.C2HF3O2/c1-19-9-4-7(15)5-10-12(9)6(3-11(16)20-10)2-8(14)13(17)18;3-2(4,5)1(6)7/h3-5,8,15H,2,14H2,1H3,(H,17,18);(H,6,7)/t8-;/m0./s1
InChIKeyVZLPTOVEOCJDLG-QRPNPIFTSA-N
MW393.27 g/mol
LogP1.09
Rot. Bonds4

About (2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 11349891) has the molecular formula C15H14F3NO8 and a molecular weight of 393.27 g/mol. Its IUPAC name is (2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID11349891
Molecular FormulaC15H14F3NO8
Molecular Weight393.27 g/mol
Exact Mass393.07
IUPAC Name(2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc(O)cc2oc(=O)cc(C[C@H](N)C(=O)O)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13NO6.C2HF3O2/c1-19-9-4-7(15)5-10-12(9)6(3-11(16)20-10)2-8(14)13(17)18;3-2(4,5)1(6)7/h3-5,8,15H,2,14H2,1H3,(H,17,18);(H,6,7)/t8-;/m0./s1
InChIKeyVZLPTOVEOCJDLG-QRPNPIFTSA-N
XLogP1.09
TPSA160.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(6,7-dimethoxy-2-oxochromen-4-yl)propanoic acid
CID 15337094
azane;(2S)-3-(5,7-dihydroxy-2-oxochromen-4-yl)-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 87868002
(5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane
CID 142122957
[(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium
CID 102072650
2-amino-3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117329895
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
2-amino-3-(2-hydroxy-5-methoxy-4-methylphenyl)propanoic acid
CID 117323060
2-amino-3-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117395987
(2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid
CID 88589779
ethyl 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
CID 11358293
4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol
CID 171268735
2-amino-3-(5-ethoxy-2,4-dimethoxyphenyl)propanoic acid
CID 117426372

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid (CID 11349891) is (2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid is COc1cc(O)cc2oc(=O)cc(C[C@H](N)C(=O)O)c12.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VZLPTOVEOCJDLG-QRPNPIFTSA-N. The full InChI is InChI=1S/C13H13NO6.C2HF3O2/c1-19-9-4-7(15)5-10-12(9)6(3-11(16)20-10)2-8(14)13(17)18;3-2(4,5)1(6)7/h3-5,8,15H,2,14H2,1H3,(H,17,18);(H,6,7)/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 393.27 g/mol, XLogP of 1.09, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11349891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).