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

C21H23NO6 — CID 3827747

IUPAC2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)O
InChIInChI=1S/C21H23NO6/c1-5-6-16(20(24)25)22-19(23)8-15-11(3)14-7-13-10(2)12(4)27-17(13)9-18(14)28-21(15)26/h7,9,16H,5-6,8H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyIQNFKLXOJMZJNC-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.38
Rot. Bonds6

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

2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid (PubChem CID 3827747) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
PubChem CID3827747
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)O
InChIInChI=1S/C21H23NO6/c1-5-6-16(20(24)25)22-19(23)8-15-11(3)14-7-13-10(2)12(4)27-17(13)9-18(14)28-21(15)26/h7,9,16H,5-6,8H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyIQNFKLXOJMZJNC-UHFFFAOYSA-N
XLogP3.38
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.38
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]butanoic acid
CID 3836885
(2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 907922
3-(4-chlorophenyl)-2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 5122056
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
(2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 28923826
2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-ethylsulfanylbutanoic acid
CID 3721770
3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3777099
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
(2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid
CID 11862591
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 5200064
(2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 6351888
3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3848769

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]pentanoic acid?
The IUPAC name of 2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid (CID 3827747) is 2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid is CCCC(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]pentanoic acid?
The InChIKey is IQNFKLXOJMZJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-5-6-16(20(24)25)22-19(23)8-15-11(3)14-7-13-10(2)12(4)27-17(13)9-18(14)28-21(15)26/h7,9,16H,5-6,8H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid?
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid has a molecular weight of 385.42 g/mol, XLogP of 3.38, 6 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]pentanoic acid is sourced from PubChem (CID 3827747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).