4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid

C22H25NO6S — CID 73256698

IUPAC4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid
SMILESCSCCC(NC(=O)Cc1c(C)c2c(cc(C)c3c(C)c(C)oc32)oc1=O)C(=O)O
InChIInChI=1S/C22H25NO6S/c1-10-8-16-19(20-18(10)11(2)13(4)28-20)12(3)14(22(27)29-16)9-17(24)23-15(21(25)26)6-7-30-5/h8,15H,6-7,9H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyBNKMGIZLFZJVGR-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.64
Rot. Bonds7

About 4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid

4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid (PubChem CID 73256698) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid
PubChem CID73256698
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid
SMILESCSCCC(NC(=O)Cc1c(C)c2c(cc(C)c3c(C)c(C)oc32)oc1=O)C(=O)O
InChIInChI=1S/C22H25NO6S/c1-10-8-16-19(20-18(10)11(2)13(4)28-20)12(3)14(22(27)29-16)9-17(24)23-15(21(25)26)6-7-30-5/h8,15H,6-7,9H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyBNKMGIZLFZJVGR-UHFFFAOYSA-N
XLogP3.64
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-phenyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid
CID 73256609
4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3715407
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4204072
2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 4868974
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3827747
2,3,4,9-tetramethyl-8-(2-oxo-2-piperidin-1-ylethyl)furo[2,3-f]chromen-7-one
CID 4914357
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
2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-4-ethylsulfanylbutanoic acid
CID 3721770
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3836885
(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61151688
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid (CID 73256698) is 4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid is CSCCC(NC(=O)Cc1c(C)c2c(cc(C)c3c(C)c(C)oc32)oc1=O)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid?
The InChIKey is BNKMGIZLFZJVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-10-8-16-19(20-18(10)11(2)13(4)28-20)12(3)14(22(27)29-16)9-17(24)23-15(21(25)26)6-7-30-5/h8,15H,6-7,9H2,1-5H3,(H,23,24)(H,25,26).
What are the key properties of 4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid?
4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid has a molecular weight of 431.51 g/mol, XLogP of 3.64, 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-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 73256698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).