2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

C15H23NO4S — CID 656048

IUPAC2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc(C(C)(C)C)oc1C)C(=O)O
InChIInChI=1S/C15H23NO4S/c1-9-10(8-12(20-9)15(2,3)4)13(17)16-11(14(18)19)6-7-21-5/h8,11H,6-7H2,1-5H3,(H,16,17)(H,18,19)
InChIKeyWFOGPUUAMVNMPS-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.82
Rot. Bonds6

About 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 656048) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID656048
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc(C(C)(C)C)oc1C)C(=O)O
InChIInChI=1S/C15H23NO4S/c1-9-10(8-12(20-9)15(2,3)4)13(17)16-11(14(18)19)6-7-21-5/h8,11H,6-7H2,1-5H3,(H,16,17)(H,18,19)
InChIKeyWFOGPUUAMVNMPS-UHFFFAOYSA-N
XLogP2.82
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-Isobutyl-2-methyl-furan-3-carbonyl)-amino]-butyric acid
CID 2932477
2-[(2,5-Dimethylfuran-3-yl)formamido]acetic acid
CID 1085174
2-[(2,5-Dimethyl-furan-3-carbonyl)-amino]-3-phenyl-propionic acid
CID 2896685
2-[(5-Isobutyl-2-methyl-furan-3-carbonyl)-amino]-4-methylsulfanyl-butyric acid
CID 651385
4-Methylsulfanyl-2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid
CID 596046
1-(5-tert-Butyl-2-methyl-furan-3-carbonyl)-pyrrolidine-2-carboxylic acid
CID 596574
2-[(5-tert-Butyl-2-methyl-furan-3-carbonyl)-amino]-3-phenyl-propionic acid
CID 596838
N-(2,5-Dimethylfuran-3-carbonyl)methionine
CID 2921036
2-[(2-Methyl-furan-3-carbonyl)-amino]-4-methylsulfanylbutyric acid
CID 3116863
{2-[(5-tert-Butyl-2-methyl-furan-3-carbonyl)-amino]-acetylamino}-acetic acid
CID 645395
3-[(5-Tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid
CID 118727454
3-[(5-Tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 118727456

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 656048) is 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1cc(C(C)(C)C)oc1C)C(=O)O.
What is the InChIKey of 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WFOGPUUAMVNMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-9-10(8-12(20-9)15(2,3)4)13(17)16-11(14(18)19)6-7-21-5/h8,11H,6-7H2,1-5H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 656048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).