4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid

C21H23NO6S — CID 3715407

IUPAC4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
SMILESCSCCC(NC(=O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)O
InChIInChI=1S/C21H23NO6S/c1-10-9-27-18-12(3)19-14(7-13(10)18)11(2)15(21(26)28-19)8-17(23)22-16(20(24)25)5-6-29-4/h7,9,16H,5-6,8H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyYXQDULPBLCWXOM-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.33
Rot. Bonds7

About 4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid

4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid (PubChem CID 3715407) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
PubChem CID3715407
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
SMILESCSCCC(NC(=O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)O
InChIInChI=1S/C21H23NO6S/c1-10-9-27-18-12(3)19-14(7-13(10)18)11(2)15(21(26)28-19)8-17(23)22-16(20(24)25)5-6-29-4/h7,9,16H,5-6,8H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyYXQDULPBLCWXOM-UHFFFAOYSA-N
XLogP3.33
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid with MolForge

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Related Compounds

N-propan-2-yl-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4839643
3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3631759
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4204072
4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3276801
2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-ethylsulfanylbutanoic acid
CID 3721770
5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 71950305
4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid
CID 73256698
(2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid
CID 177429749
(2R)-2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-[(S)-methylsulfinyl]butanoic acid
CID 11862591
2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-phenylpropanoic acid
CID 5157015
2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 3832640
2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3260945

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid (CID 3715407) is 4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid is CSCCC(NC(=O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid?
The InChIKey is YXQDULPBLCWXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-10-9-27-18-12(3)19-14(7-13(10)18)11(2)15(21(26)28-19)8-17(23)22-16(20(24)25)5-6-29-4/h7,9,16H,5-6,8H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid?
4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid has a molecular weight of 417.48 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 3715407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).