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

C20H23NO7 — CID 4839256

IUPAC3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
SMILESCc1cc(=O)oc2c3c(cc(OCC(=O)NCCC(=O)O)c12)OC(C)(C)CC3
InChIInChI=1S/C20H23NO7/c1-11-8-17(25)27-19-12-4-6-20(2,3)28-13(12)9-14(18(11)19)26-10-15(22)21-7-5-16(23)24/h8-9H,4-7,10H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyDJUKULJGSZMWTE-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.17
Rot. Bonds6

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

3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid (PubChem CID 4839256) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is 3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
PubChem CID4839256
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
SMILESCc1cc(=O)oc2c3c(cc(OCC(=O)NCCC(=O)O)c12)OC(C)(C)CC3
InChIInChI=1S/C20H23NO7/c1-11-8-17(25)27-19-12-4-6-20(2,3)28-13(12)9-14(18(11)19)26-10-15(22)21-7-5-16(23)24/h8-9H,4-7,10H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyDJUKULJGSZMWTE-UHFFFAOYSA-N
XLogP2.17
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid with MolForge

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Related Compounds

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
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
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
methyl 3-phenyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate
CID 163088526
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 96544484
N-(1H-indol-4-yl)-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 71754935
2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate
CID 8016346
N-(oxolan-2-ylmethyl)-2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 4967747

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid (CID 4839256) is 3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid is Cc1cc(=O)oc2c3c(cc(OCC(=O)NCCC(=O)O)c12)OC(C)(C)CC3.
What is the InChIKey of 3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid?
The InChIKey is DJUKULJGSZMWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7/c1-11-8-17(25)27-19-12-4-6-20(2,3)28-13(12)9-14(18(11)19)26-10-15(22)21-7-5-16(23)24/h8-9H,4-7,10H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid?
3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid has a molecular weight of 389.40 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 4839256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).