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

C23H29NO7 — CID 73256465

IUPAC4-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanoic acid
SMILESCc1cc(=O)oc2c3c(cc(OCC(=O)NC(CC(C)C)C(=O)O)c12)OC(C)(C)CC3
InChIInChI=1S/C23H29NO7/c1-12(2)8-15(22(27)28)24-18(25)11-29-17-10-16-14(6-7-23(4,5)31-16)21-20(17)13(3)9-19(26)30-21/h9-10,12,15H,6-8,11H2,1-5H3,(H,24,25)(H,27,28)
InChIKeyOBRRFUYXQUWZSY-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.20
Rot. Bonds7

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

4-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanoic acid (PubChem CID 73256465) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is 4-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanoic acid
PubChem CID73256465
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name4-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanoic acid
SMILESCc1cc(=O)oc2c3c(cc(OCC(=O)NC(CC(C)C)C(=O)O)c12)OC(C)(C)CC3
InChIInChI=1S/C23H29NO7/c1-12(2)8-15(22(27)28)24-18(25)11-29-17-10-16-14(6-7-23(4,5)31-16)21-20(17)13(3)9-19(26)30-21/h9-10,12,15H,6-8,11H2,1-5H3,(H,24,25)(H,27,28)
InChIKeyOBRRFUYXQUWZSY-UHFFFAOYSA-N
XLogP3.20
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.20
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

(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
(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
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-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate
CID 7094831
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
(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
4-methyl-N-(oxolan-2-ylmethyl)-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanamide
CID 73256791
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanoic acid?
The IUPAC name of 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) is 4-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanoic acid is Cc1cc(=O)oc2c3c(cc(OCC(=O)NC(CC(C)C)C(=O)O)c12)OC(C)(C)CC3.
What is the InChIKey of 4-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanoic acid?
The InChIKey is OBRRFUYXQUWZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO7/c1-12(2)8-15(22(27)28)24-18(25)11-29-17-10-16-14(6-7-23(4,5)31-16)21-20(17)13(3)9-19(26)30-21/h9-10,12,15H,6-8,11H2,1-5H3,(H,24,25)(H,27,28).
What are the key properties of 4-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanoic acid?
4-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanoic acid has a molecular weight of 431.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanoic acid is sourced from PubChem (CID 73256465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).