4-methylsulfanyl-2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid

C15H21NO4S — CID 596046

IUPAC4-methylsulfanyl-2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid
SMILESCSCCC(NC(=O)c1c(C)oc2c1CCCC2)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-9-13(10-5-3-4-6-12(10)20-9)14(17)16-11(15(18)19)7-8-21-2/h11H,3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyIOYNVVSWFGMSNZ-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.40
Rot. Bonds6

About 4-methylsulfanyl-2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid

4-methylsulfanyl-2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid (PubChem CID 596046) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid
PubChem CID596046
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name4-methylsulfanyl-2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid
SMILESCSCCC(NC(=O)c1c(C)oc2c1CCCC2)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-9-13(10-5-3-4-6-12(10)20-9)14(17)16-11(15(18)19)7-8-21-2/h11H,3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyIOYNVVSWFGMSNZ-UHFFFAOYSA-N
XLogP2.40
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid (CID 596046) is 4-methylsulfanyl-2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid is CSCCC(NC(=O)c1c(C)oc2c1CCCC2)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid?
The InChIKey is IOYNVVSWFGMSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-9-13(10-5-3-4-6-12(10)20-9)14(17)16-11(15(18)19)7-8-21-2/h11H,3-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-methylsulfanyl-2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid?
4-methylsulfanyl-2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 596046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).