5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid

C15H23NO4S — CID 65494955

IUPAC5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid
SMILESCSCc1ccc(C(=O)NCC(CC(=O)O)CC(C)C)o1
InChIInChI=1S/C15H23NO4S/c1-10(2)6-11(7-14(17)18)8-16-15(19)13-5-4-12(20-13)9-21-3/h4-5,10-11H,6-9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyLJQJPQSWIIHHST-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.01
Rot. Bonds9

About 5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid

5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid (PubChem CID 65494955) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid
PubChem CID65494955
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid
SMILESCSCc1ccc(C(=O)NCC(CC(=O)O)CC(C)C)o1
InChIInChI=1S/C15H23NO4S/c1-10(2)6-11(7-14(17)18)8-16-15(19)13-5-4-12(20-13)9-21-3/h4-5,10-11H,6-9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyLJQJPQSWIIHHST-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 65493090
4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid
CID 43170140
methyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate
CID 103958190
5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid
CID 65492664
methyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate
CID 113219425
N-methyl-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 60637044
N-(4-hydroxy-3-methylbutan-2-yl)-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 113339313
N-(1-hydroxy-3-methylbutan-2-yl)-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 79253016
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid
CID 60830807
(2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid
CID 61172054
(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 107688084
3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493934

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid (CID 65494955) is 5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid is CSCc1ccc(C(=O)NCC(CC(=O)O)CC(C)C)o1.
What is the InChIKey of 5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid?
The InChIKey is LJQJPQSWIIHHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-10(2)6-11(7-14(17)18)8-16-15(19)13-5-4-12(20-13)9-21-3/h4-5,10-11H,6-9H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid?
5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid has a molecular weight of 313.42 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid is sourced from PubChem (CID 65494955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).