2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid

C23H23NO7S — CID 45371003

IUPAC2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)C(=O)O
InChIInChI=1S/C23H23NO7S/c1-14-22(31-15-6-4-3-5-7-15)21(26)17-9-8-16(12-19(17)30-14)29-13-20(25)24-18(23(27)28)10-11-32-2/h3-9,12,18H,10-11,13H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyTXQCLHAUCBVQDV-UHFFFAOYSA-N
MW457.50 g/mol
LogP3.60
Rot. Bonds10

About 2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 45371003) has the molecular formula C23H23NO7S and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID45371003
Molecular FormulaC23H23NO7S
Molecular Weight457.50 g/mol
Exact Mass457.12
IUPAC Name2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)C(=O)O
InChIInChI=1S/C23H23NO7S/c1-14-22(31-15-6-4-3-5-7-15)21(26)17-9-8-16(12-19(17)30-14)29-13-20(25)24-18(23(27)28)10-11-32-2/h3-9,12,18H,10-11,13H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyTXQCLHAUCBVQDV-UHFFFAOYSA-N
XLogP3.60
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid
CID 51819684
N-[(2R)-2-hydroxypropyl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetamide
CID 41111264
2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid
CID 45369763
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 73256858
2-[3-(4-fluorophenoxy)-2-methyl-4-oxochromen-7-yl]oxy-N-(2-fluorophenyl)acetamide
CID 2405473
4-[7-(carboxymethoxy)-2-methyl-4-oxochromen-3-yl]oxybenzoic acid
CID 2322568
(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906151
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid
CID 71949431

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid (CID 45371003) is 2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)C(=O)O.
What is the InChIKey of 2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is TXQCLHAUCBVQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7S/c1-14-22(31-15-6-4-3-5-7-15)21(26)17-9-8-16(12-19(17)30-14)29-13-20(25)24-18(23(27)28)10-11-32-2/h3-9,12,18H,10-11,13H2,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 457.50 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 45371003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).