4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid

C15H23NO4S — CID 65283970

IUPAC4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid
SMILESCSCc1ccc(C(=O)NCCC(C)(C)CCC(=O)O)o1
InChIInChI=1S/C15H23NO4S/c1-15(2,7-6-13(17)18)8-9-16-14(19)12-5-4-11(20-12)10-21-3/h4-5H,6-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyVYZCFLSDNQMYNC-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.15
Rot. Bonds9

About 4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid

4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid (PubChem CID 65283970) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid
PubChem CID65283970
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid
SMILESCSCc1ccc(C(=O)NCCC(C)(C)CCC(=O)O)o1
InChIInChI=1S/C15H23NO4S/c1-15(2,7-6-13(17)18)8-9-16-14(19)12-5-4-11(20-12)10-21-3/h4-5H,6-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyVYZCFLSDNQMYNC-UHFFFAOYSA-N
XLogP3.15
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid with MolForge

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Related Compounds

N-[2-(5-methylfuran-2-yl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 90652745
methyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate
CID 43404526
N-methyl-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 60637044
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 103800603
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid
CID 60830807
N-(3-hydroxy-2-methylbutan-2-yl)-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 113372208
2-[1-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]cyclobutyl]acetic acid
CID 81164337
5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid
CID 65494955
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 113435006
methyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate
CID 103958190
(2R)-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-2-phenylacetic acid
CID 61145316
2-methyl-5-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]furan-3-carboxylic acid
CID 61024579

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid (CID 65283970) is 4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid is CSCc1ccc(C(=O)NCCC(C)(C)CCC(=O)O)o1.
What is the InChIKey of 4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid?
The InChIKey is VYZCFLSDNQMYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-15(2,7-6-13(17)18)8-9-16-14(19)12-5-4-11(20-12)10-21-3/h4-5H,6-10H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid?
4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid has a molecular weight of 313.42 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 65283970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).