2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid

C20H21NO6 — CID 3836885

IUPAC2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)O
InChIInChI=1S/C20H21NO6/c1-5-15(19(23)24)21-18(22)7-14-10(3)13-6-12-9(2)11(4)26-16(12)8-17(13)27-20(14)25/h6,8,15H,5,7H2,1-4H3,(H,21,22)(H,23,24)
InChIKeySONBMQRJGQMLFS-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.99
Rot. Bonds5

About 2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid

2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid (PubChem CID 3836885) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
PubChem CID3836885
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)O
InChIInChI=1S/C20H21NO6/c1-5-15(19(23)24)21-18(22)7-14-10(3)13-6-12-9(2)11(4)26-16(12)8-17(13)27-20(14)25/h6,8,15H,5,7H2,1-4H3,(H,21,22)(H,23,24)
InChIKeySONBMQRJGQMLFS-UHFFFAOYSA-N
XLogP2.99
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.99
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

2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3827747
2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid
CID 3327050
3-(4-chlorophenyl)-2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 5122056
(2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 6351888
3-methyl-2-[[2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 3492051
3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3777099
2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3761128
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 5417157
3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3848769
(2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 28923826
3-(4-chlorophenyl)-2-[[2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 3799317
2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-ethylsulfanylbutanoic acid
CID 3721770

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid (CID 3836885) is 2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid is CCC(NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)O.
What is the InChIKey of 2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid?
The InChIKey is SONBMQRJGQMLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-5-15(19(23)24)21-18(22)7-14-10(3)13-6-12-9(2)11(4)26-16(12)8-17(13)27-20(14)25/h6,8,15H,5,7H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid?
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid has a molecular weight of 371.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 3836885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).