2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

C12H17NO4S — CID 2921036

IUPAC2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc(C)oc1C)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-7-6-9(8(2)17-7)11(14)13-10(12(15)16)4-5-18-3/h6,10H,4-5H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyJDNKBRXLSMAACT-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.83
Rot. Bonds6

About 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 2921036) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID2921036
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc(C)oc1C)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-7-6-9(8(2)17-7)11(14)13-10(12(15)16)4-5-18-3/h6,10H,4-5H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyJDNKBRXLSMAACT-UHFFFAOYSA-N
XLogP1.83
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.83
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
Cyclafuramid
CID 93178
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
1-(2,5-Dimethyl-furan-3-carbonyl)-pyrrolidine-2-carboxylic acid
CID 579189
4-Methylsulfanyl-2-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid
CID 596046
2-[(5-tert-Butyl-2-methyl-furan-3-carbonyl)-amino]-3-phenyl-propionic acid
CID 596838
2-[(2-Methyl-furan-3-carbonyl)-amino]-4-methylsulfanylbutyric acid
CID 3116863
2-({4-[(Carboxymethyl)carbamoyl]-2,5-dimethylfuran-3-yl}formamido)acetic acid
CID 3155633
{2-[(5-tert-Butyl-2-methyl-furan-3-carbonyl)-amino]-acetylamino}-acetic acid
CID 645395
2-[(2,5-Dimethyl-furan-3-carbonyl)-amino]-pentanedioic acid dimethyl ester
CID 2955618

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 2921036) is 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1cc(C)oc1C)C(=O)O.
What is the InChIKey of 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is JDNKBRXLSMAACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-7-6-9(8(2)17-7)11(14)13-10(12(15)16)4-5-18-3/h6,10H,4-5H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2921036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).