2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid

C14H15NO5 — CID 72791619

IUPAC2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid
SMILESCOc1ccc2c(CCC(N)C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C14H15NO5/c1-19-9-3-4-10-8(2-5-11(15)14(17)18)6-13(16)20-12(10)7-9/h3-4,6-7,11H,2,5,15H2,1H3,(H,17,18)
InChIKeyXHTMDNKKPNXUDY-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.15
Rot. Bonds5

About 2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid

2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid (PubChem CID 72791619) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid
PubChem CID72791619
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid
SMILESCOc1ccc2c(CCC(N)C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C14H15NO5/c1-19-9-3-4-10-8(2-5-11(15)14(17)18)6-13(16)20-12(10)7-9/h3-4,6-7,11H,2,5,15H2,1H3,(H,17,18)
InChIKeyXHTMDNKKPNXUDY-UHFFFAOYSA-N
XLogP1.15
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid
CID 161200338
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid
CID 57363666
(2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid
CID 68733160
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid
CID 102235108
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
benzyl carbamate;3-(7-methoxy-2-oxochromen-4-yl)propanoic acid
CID 143086252
2-(7-methoxy-2-oxochromen-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 41180448
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
7-methoxy-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 46563126
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806445

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid?
The IUPAC name of 2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid (CID 72791619) is 2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid.
What is the SMILES notation for 2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid?
The canonical SMILES for 2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid is COc1ccc2c(CCC(N)C(=O)O)cc(=O)oc2c1.
What is the InChIKey of 2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid?
The InChIKey is XHTMDNKKPNXUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-19-9-3-4-10-8(2-5-11(15)14(17)18)6-13(16)20-12(10)7-9/h3-4,6-7,11H,2,5,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid?
2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid is sourced from PubChem (CID 72791619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).