2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

C17H19NO4S — CID 2921978

IUPAC2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc(-c2ccccc2)oc1C)C(=O)O
InChIInChI=1S/C17H19NO4S/c1-11-13(10-15(22-11)12-6-4-3-5-7-12)16(19)18-14(17(20)21)8-9-23-2/h3-7,10,14H,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyIEJWBVLGUKNGAO-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.19
Rot. Bonds7

About 2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 2921978) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID2921978
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc(-c2ccccc2)oc1C)C(=O)O
InChIInChI=1S/C17H19NO4S/c1-11-13(10-15(22-11)12-6-4-3-5-7-12)16(19)18-14(17(20)21)8-9-23-2/h3-7,10,14H,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyIEJWBVLGUKNGAO-UHFFFAOYSA-N
XLogP3.19
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.19
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-Dimethyl-furan-3-carbonyl)-amino]-3-phenyl-propionic acid
CID 2896685
2-{[5-(3,4-Dimethoxy-phenyl)-2-methyl-furan-3-carbonyl]-amino}-3-methyl-butyric acid
CID 655924
2-[(5-Isobutyl-2-methyl-furan-3-carbonyl)-amino]-4-methylsulfanyl-butyric acid
CID 651385
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
N-(2,5-Dimethylfuran-3-carbonyl)methionine
CID 2921036
2-[(2-Methyl-furan-3-carbonyl)-amino]-4-methylsulfanylbutyric acid
CID 3116863
4-[(2-Methyl-5-phenyl-furan-3-carbonyl)-amino]-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
CID 6476907
Bz(2-OPh)-Cys((E,E)-farnesyl)((E,E)-farnesyl)-OH
CID 42612658
(2R)-2-(dibenzofuran-4-carbonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 57391823
(2R)-2-[(2-phenylmethoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 57391824

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 2921978) is 2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1cc(-c2ccccc2)oc1C)C(=O)O.
What is the InChIKey of 2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is IEJWBVLGUKNGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-11-13(10-15(22-11)12-6-4-3-5-7-12)16(19)18-14(17(20)21)8-9-23-2/h3-7,10,14H,8-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2921978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).