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

C12H17NO6S2 — CID 43358779

IUPAC2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid
SMILESCSCc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)o1
InChIInChI=1S/C12H17NO6S2/c1-20-7-8-3-4-10(19-8)11(14)13-9(12(15)16)5-6-21(2,17)18/h3-4,9H,5-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyBNRUGLKNZSZLPE-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.76
Rot. Bonds8

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

2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 43358779) has the molecular formula C12H17NO6S2 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID43358779
Molecular FormulaC12H17NO6S2
Molecular Weight335.40 g/mol
Exact Mass335.05
IUPAC Name2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid
SMILESCSCc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)o1
InChIInChI=1S/C12H17NO6S2/c1-20-7-8-3-4-10(19-8)11(14)13-9(12(15)16)5-6-21(2,17)18/h3-4,9H,5-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyBNRUGLKNZSZLPE-UHFFFAOYSA-N
XLogP0.76
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid
CID 60830807
(2R)-5-amino-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-5-oxopentanoic acid
CID 107829842
4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid
CID 43170140
(2R)-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-2-phenylacetic acid
CID 61145316
(2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid
CID 61172054
(2R)-2-[[5-(methylsulfonylmethyl)furan-2-carbonyl]amino]-3-phenylpropanoic acid
CID 119366856
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-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid
CID 18073178
N-[(1R)-2-hydroxy-1-phenylethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 103944448
2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid
CID 43469217

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid (CID 43358779) is 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid is CSCc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)o1.
What is the InChIKey of 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is BNRUGLKNZSZLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S2/c1-20-7-8-3-4-10(19-8)11(14)13-9(12(15)16)5-6-21(2,17)18/h3-4,9H,5-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid?
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 335.40 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43358779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).