3-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid

C22H27NO7 — CID 8015910

IUPAC3-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
SMILESCCCc1cc(=O)oc2c3c(cc(OCC(=O)NCCC(=O)O)c12)OC(C)(C)CC3
InChIInChI=1S/C22H27NO7/c1-4-5-13-10-19(27)29-21-14-6-8-22(2,3)30-15(14)11-16(20(13)21)28-12-17(24)23-9-7-18(25)26/h10-11H,4-9,12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyPIMSAVYPZIAKSA-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.82
Rot. Bonds8

About 3-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid

3-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid (PubChem CID 8015910) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
PubChem CID8015910
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name3-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
SMILESCCCc1cc(=O)oc2c3c(cc(OCC(=O)NCCC(=O)O)c12)OC(C)(C)CC3
InChIInChI=1S/C22H27NO7/c1-4-5-13-10-19(27)29-21-14-6-8-22(2,3)30-15(14)11-16(20(13)21)28-12-17(24)23-9-7-18(25)26/h10-11H,4-9,12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyPIMSAVYPZIAKSA-UHFFFAOYSA-N
XLogP2.82
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
CID 4839256
2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate
CID 8016346
2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]-3-methylsulfanylpropanoic acid
CID 73256704
2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate
CID 7094831
(2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
CID 7095211
N-(1-hydroxypropan-2-yl)-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 123132743
4-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanoic acid
CID 73256465
(2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate
CID 7095210
3-[[2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]acetyl]amino]propyl-dimethylazanium
CID 7096756
(2S)-2-[[2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]acetyl]amino]butanoic acid
CID 40853879
methyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate
CID 52905114
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 4967997

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid (CID 8015910) is 3-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid is CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCCC(=O)O)c12)OC(C)(C)CC3.
What is the InChIKey of 3-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid?
The InChIKey is PIMSAVYPZIAKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7/c1-4-5-13-10-19(27)29-21-14-6-8-22(2,3)30-15(14)11-16(20(13)21)28-12-17(24)23-9-7-18(25)26/h10-11H,4-9,12H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 3-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid?
3-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid has a molecular weight of 417.46 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 8015910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).