3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid

C22H25NO6 — CID 3631759

IUPAC3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)O
InChIInChI=1S/C22H25NO6/c1-6-10(2)18(21(25)26)23-17(24)8-16-12(4)15-7-14-11(3)9-28-19(14)13(5)20(15)29-22(16)27/h7,9-10,18H,6,8H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyUKPUTZQLKIBXPJ-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.62
Rot. Bonds6

About 3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid

3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid (PubChem CID 3631759) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
PubChem CID3631759
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)O
InChIInChI=1S/C22H25NO6/c1-6-10(2)18(21(25)26)23-17(24)8-16-12(4)15-7-14-11(3)9-28-19(14)13(5)20(15)29-22(16)27/h7,9-10,18H,6,8H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyUKPUTZQLKIBXPJ-UHFFFAOYSA-N
XLogP3.62
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid with MolForge

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Related Compounds

N-propan-2-yl-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4839643
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid
CID 3264368
4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3715407
2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid
CID 3751099
4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3276801
(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 5417125
2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 6159801
(2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid
CID 177429749
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,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 6352141
(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
CID 6351665
N-[(1R)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 124861980

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid (CID 3631759) is 3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid is CCC(C)C(NC(=O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid?
The InChIKey is UKPUTZQLKIBXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-6-10(2)18(21(25)26)23-17(24)8-16-12(4)15-7-14-11(3)9-28-19(14)13(5)20(15)29-22(16)27/h7,9-10,18H,6,8H2,1-5H3,(H,23,24)(H,25,26).
What are the key properties of 3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid?
3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid has a molecular weight of 399.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 3631759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).