4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid

C26H25NO6 — CID 3362840

IUPAC4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
SMILESCc1c(CC(=O)NC(CC(C)C)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIInChI=1S/C26H25NO6/c1-14(2)9-21(25(29)30)27-24(28)11-18-15(3)17-10-19-20(16-7-5-4-6-8-16)13-32-22(19)12-23(17)33-26(18)31/h4-8,10,12-14,21H,9,11H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyXBUMOFKGXUPCKO-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.67
Rot. Bonds7

About 4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid

4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid (PubChem CID 3362840) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
PubChem CID3362840
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
SMILESCc1c(CC(=O)NC(CC(C)C)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIInChI=1S/C26H25NO6/c1-14(2)9-21(25(29)30)27-24(28)11-18-15(3)17-10-19-20(16-7-5-4-6-8-16)13-32-22(19)12-23(17)33-26(18)31/h4-8,10,12-14,21H,9,11H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyXBUMOFKGXUPCKO-UHFFFAOYSA-N
XLogP4.67
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-2-phenylacetic acid
CID 6352026
2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-propan-2-ylacetamide
CID 4900801
2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid
CID 73256145
3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3828683
N-(3-methoxypropyl)-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide
CID 4967700
N-[3-(dimethylamino)propyl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide
CID 4869285
2-[[3-benzylsulfanyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]acetic acid
CID 73400133
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide
CID 40961301
(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-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid
CID 3751099
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3836885
5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one
CID 5182860

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid (CID 3362840) is 4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid is Cc1c(CC(=O)NC(CC(C)C)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12.
What is the InChIKey of 4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid?
The InChIKey is XBUMOFKGXUPCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-14(2)9-21(25(29)30)27-24(28)11-18-15(3)17-10-19-20(16-7-5-4-6-8-16)13-32-22(19)12-23(17)33-26(18)31/h4-8,10,12-14,21H,9,11H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid?
4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid has a molecular weight of 447.49 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 3362840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).