methyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate

C14H18FNO3S — CID 66362967

IUPACmethyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate
SMILESCOC(=O)C(N)CCSCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C14H18FNO3S/c1-18-14(17)12(16)4-5-20-8-11-7-9-6-10(15)2-3-13(9)19-11/h2-3,6,11-12H,4-5,7-8,16H2,1H3
InChIKeyVJVUUIMSCWYWHV-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.75
Rot. Bonds6

About methyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate

methyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate (PubChem CID 66362967) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate
PubChem CID66362967
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Namemethyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate
SMILESCOC(=O)C(N)CCSCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C14H18FNO3S/c1-18-14(17)12(16)4-5-20-8-11-7-9-6-10(15)2-3-13(9)19-11/h2-3,6,11-12H,4-5,7-8,16H2,1H3
InChIKeyVJVUUIMSCWYWHV-UHFFFAOYSA-N
XLogP1.75
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate
CID 66365914
2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]acetic acid
CID 66364079
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 66364862
methyl 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]-2-methylpropanoate
CID 66363540
methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
CID 63034697
(2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 66362521
methyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate
CID 66419714
methyl (3S)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxylate
CID 115537460
4-fluoro-N-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92756967
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid
CID 66365503
[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 92670115
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]butan-1-amine
CID 81194067

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate?
The IUPAC name of methyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate (CID 66362967) is methyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate?
The canonical SMILES for methyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate is COC(=O)C(N)CCSCC1Cc2cc(F)ccc2O1.
What is the InChIKey of methyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate?
The InChIKey is VJVUUIMSCWYWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-18-14(17)12(16)4-5-20-8-11-7-9-6-10(15)2-3-13(9)19-11/h2-3,6,11-12H,4-5,7-8,16H2,1H3.
What are the key properties of methyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate?
methyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate has a molecular weight of 299.37 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate is sourced from PubChem (CID 66362967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).