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

C23H29NO7S — CID 73399439

IUPAC2-[[2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc2c(c3oc(=O)c(CC(=O)NC(CCSC)C(=O)O)c(C)c13)CCC(C)(C)O2
InChIInChI=1S/C23H29NO7S/c1-12-14(10-18(25)24-15(21(26)27)7-9-32-5)22(28)30-20-13-6-8-23(2,3)31-16(13)11-17(29-4)19(12)20/h11,15H,6-10H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyBFJHTIRIBVUVCT-UHFFFAOYSA-N
MW463.55 g/mol
LogP3.08
Rot. Bonds8

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

2-[[2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 73399439) has the molecular formula C23H29NO7S and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-[[2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID73399439
Molecular FormulaC23H29NO7S
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC Name2-[[2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc2c(c3oc(=O)c(CC(=O)NC(CCSC)C(=O)O)c(C)c13)CCC(C)(C)O2
InChIInChI=1S/C23H29NO7S/c1-12-14(10-18(25)24-15(21(26)27)7-9-32-5)22(28)30-20-13-6-8-23(2,3)31-16(13)11-17(29-4)19(12)20/h11,15H,6-10H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyBFJHTIRIBVUVCT-UHFFFAOYSA-N
XLogP3.08
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4204072
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
4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid
CID 73256698
(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-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3715407
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
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 5200064
(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
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
2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 45369561
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]-3-methylpentanoic acid
CID 73256672
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 73399439) is 2-[[2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is COc1cc2c(c3oc(=O)c(CC(=O)NC(CCSC)C(=O)O)c(C)c13)CCC(C)(C)O2.
What is the InChIKey of 2-[[2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BFJHTIRIBVUVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO7S/c1-12-14(10-18(25)24-15(21(26)27)7-9-32-5)22(28)30-20-13-6-8-23(2,3)31-16(13)11-17(29-4)19(12)20/h11,15H,6-10H2,1-5H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 463.55 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 73399439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).