2-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

C15H23NO4S — CID 651385

IUPAC2-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc(CC(C)C)oc1C)C(=O)O
InChIInChI=1S/C15H23NO4S/c1-9(2)7-11-8-12(10(3)20-11)14(17)16-13(15(18)19)5-6-21-4/h8-9,13H,5-7H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyADCGRQIYSOKNGD-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.72
Rot. Bonds8

About 2-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 651385) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID651385
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name2-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc(CC(C)C)oc1C)C(=O)O
InChIInChI=1S/C15H23NO4S/c1-9(2)7-11-8-12(10(3)20-11)14(17)16-13(15(18)19)5-6-21-4/h8-9,13H,5-7H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyADCGRQIYSOKNGD-UHFFFAOYSA-N
XLogP2.72
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 651385) is 2-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1cc(CC(C)C)oc1C)C(=O)O.
What is the InChIKey of 2-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ADCGRQIYSOKNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-9(2)7-11-8-12(10(3)20-11)14(17)16-13(15(18)19)5-6-21-4/h8-9,13H,5-7H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 651385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).