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

C20H21NO6 — CID 3751099

IUPAC2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCc1coc2cc3oc(=O)c(CC(=O)NC(C(=O)O)C(C)C)c(C)c3cc12
InChIInChI=1S/C20H21NO6/c1-9(2)18(19(23)24)21-17(22)6-14-11(4)13-5-12-10(3)8-26-15(12)7-16(13)27-20(14)25/h5,7-9,18H,6H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyXGBGZWIFZKNMDM-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.92
Rot. Bonds5

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

2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 3751099) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID3751099
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCc1coc2cc3oc(=O)c(CC(=O)NC(C(=O)O)C(C)C)c(C)c3cc12
InChIInChI=1S/C20H21NO6/c1-9(2)18(19(23)24)21-17(22)6-14-11(4)13-5-12-10(3)8-26-15(12)7-16(13)27-20(14)25/h5,7-9,18H,6H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyXGBGZWIFZKNMDM-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
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

(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]-4-ethylsulfanylbutanoic acid
CID 3721770
2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3761128
N-[(2R)-butan-2-yl]-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 907318
N-[(2S)-2,3-dihydroxypropyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 40854906
N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 3603489
3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3631759
4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3362840
3,5-dimethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)furo[3,2-g]chromen-7-one
CID 4914333
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
2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzamide
CID 4869567
2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-propan-2-ylacetamide
CID 4900801

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid (CID 3751099) is 2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid is Cc1coc2cc3oc(=O)c(CC(=O)NC(C(=O)O)C(C)C)c(C)c3cc12.
What is the InChIKey of 2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is XGBGZWIFZKNMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-9(2)18(19(23)24)21-17(22)6-14-11(4)13-5-12-10(3)8-26-15(12)7-16(13)27-20(14)25/h5,7-9,18H,6H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid?
2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 371.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 3751099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).