2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

C15H19NO4S — CID 110209996

IUPAC2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-21-7-5-12(15(18)19)16-14(17)9-10-2-3-13-11(8-10)4-6-20-13/h2-3,8,12H,4-7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyZVGACXHTMFKLII-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.49
Rot. Bonds7

About 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 110209996) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID110209996
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-21-7-5-12(15(18)19)16-14(17)9-10-2-3-13-11(8-10)4-6-20-13/h2-3,8,12H,4-7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyZVGACXHTMFKLII-UHFFFAOYSA-N
XLogP1.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide
CID 163090812
(2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 124678500
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 110210398
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]acetamide
CID 91637761
methyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate
CID 94571944
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid
CID 119199119
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 170974031

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 110209996) is 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Cc1ccc2c(c1)CCO2)C(=O)O.
What is the InChIKey of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZVGACXHTMFKLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-21-7-5-12(15(18)19)16-14(17)9-10-2-3-13-11(8-10)4-6-20-13/h2-3,8,12H,4-7,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 309.39 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 110209996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).