4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid

C13H19NO4S — CID 43170140

IUPAC4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid
SMILESCSCc1ccc(C(=O)NC(CC(C)C)C(=O)O)o1
InChIInChI=1S/C13H19NO4S/c1-8(2)6-10(13(16)17)14-12(15)11-5-4-9(18-11)7-19-3/h4-5,8,10H,6-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyHWQLGDCWEHURBY-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.37
Rot. Bonds7

About 4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid

4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid (PubChem CID 43170140) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid
PubChem CID43170140
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid
SMILESCSCc1ccc(C(=O)NC(CC(C)C)C(=O)O)o1
InChIInChI=1S/C13H19NO4S/c1-8(2)6-10(13(16)17)14-12(15)11-5-4-9(18-11)7-19-3/h4-5,8,10H,6-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyHWQLGDCWEHURBY-UHFFFAOYSA-N
XLogP2.37
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid
CID 60830807
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 43358779
(2R)-2-[(5-bromofuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 30077278
(2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid
CID 61172054
5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid
CID 65494955
N-(4-hydroxy-3-methylbutan-2-yl)-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 113339313
methyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate
CID 113219425
N-methyl-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 60637044
N-[(1R)-2-hydroxy-1-phenylethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 103944448
N-(3-hydroxy-2-methylbutan-2-yl)-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 113372208
(2R)-2-[[5-(4-acetylphenyl)furan-2-carbonyl]amino]-4-methylpentanoic acid
CID 119363534
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid (CID 43170140) is 4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid is CSCc1ccc(C(=O)NC(CC(C)C)C(=O)O)o1.
What is the InChIKey of 4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid?
The InChIKey is HWQLGDCWEHURBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-8(2)6-10(13(16)17)14-12(15)11-5-4-9(18-11)7-19-3/h4-5,8,10H,6-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid?
4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 43170140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).