methyl 2-amino-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate

C14H19NO3S — CID 66365914

IUPACmethyl 2-amino-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate
SMILESCOC(=O)C(N)CCSCC1Cc2ccccc2O1
InChIInChI=1S/C14H19NO3S/c1-17-14(16)12(15)6-7-19-9-11-8-10-4-2-3-5-13(10)18-11/h2-5,11-12H,6-9,15H2,1H3
InChIKeyMUBXDZPEHDUQQQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.61
Rot. Bonds6

About methyl 2-amino-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate

methyl 2-amino-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate (PubChem CID 66365914) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-amino-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate
PubChem CID66365914
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl 2-amino-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate
SMILESCOC(=O)C(N)CCSCC1Cc2ccccc2O1
InChIInChI=1S/C14H19NO3S/c1-17-14(16)12(15)6-7-19-9-11-8-10-4-2-3-5-13(10)18-11/h2-5,11-12H,6-9,15H2,1H3
InChIKeyMUBXDZPEHDUQQQ-UHFFFAOYSA-N
XLogP1.61
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.61
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

4-(2-Methoxybenzylthio)-2-aminobutanoic acid
CID 44408324
(R)-2-Amino-3-cyclohexylmethylsulfanyl-propionic acid 4-methoxy-benzyl ester
CID 44382868
(3-Amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide
CID 45266258
(R)-2-Amino-3-(4-methoxy-benzylsulfanyl)propionic acid methyl ester
CID 14390800
methyl (2S)-2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate
CID 59552570
Methyl 2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate
CID 59552680
Methyl 2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate
CID 72324720
methyl (2S)-2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate
CID 87566052
2-Amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]butanoic acid
CID 87566084
methyl (2R)-2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate
CID 89391371
[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylsulfanylpropan-2-yl] (2S)-2-aminopropanoate
CID 134295857
2-Amino-4-[4,4,4-trifluoro-3-(2-methoxyphenyl)butyl]sulfanylbutanoic acid
CID 170770072

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate?
The IUPAC name of methyl 2-amino-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate (CID 66365914) is methyl 2-amino-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate.
What is the SMILES notation for methyl 2-amino-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate?
The canonical SMILES for methyl 2-amino-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate is COC(=O)C(N)CCSCC1Cc2ccccc2O1.
What is the InChIKey of methyl 2-amino-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate?
The InChIKey is MUBXDZPEHDUQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-17-14(16)12(15)6-7-19-9-11-8-10-4-2-3-5-13(10)18-11/h2-5,11-12H,6-9,15H2,1H3.
What are the key properties of methyl 2-amino-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate?
methyl 2-amino-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate has a molecular weight of 281.38 g/mol, XLogP of 1.61, 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-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate is sourced from PubChem (CID 66365914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).