methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate

C14H17NO4 — CID 99834994

IUPACmethyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate
SMILESCOC(=O)[C@@H](NCc1coc2ccccc12)[C@H](C)O
InChIInChI=1S/C14H17NO4/c1-9(16)13(14(17)18-2)15-7-10-8-19-12-6-4-3-5-11(10)12/h3-6,8-9,13,15-16H,7H2,1-2H3/t9-,13-/m0/s1
InChIKeyHMJIBAYWBWBGTI-ZANVPECISA-N
MW263.29 g/mol
LogP1.44
Rot. Bonds5

About methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate

methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate (PubChem CID 99834994) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate
PubChem CID99834994
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate
SMILESCOC(=O)[C@@H](NCc1coc2ccccc12)[C@H](C)O
InChIInChI=1S/C14H17NO4/c1-9(16)13(14(17)18-2)15-7-10-8-19-12-6-4-3-5-11(10)12/h3-6,8-9,13,15-16H,7H2,1-2H3/t9-,13-/m0/s1
InChIKeyHMJIBAYWBWBGTI-ZANVPECISA-N
XLogP1.44
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate
CID 99834996
3-(1-benzofuran-3-ylmethylamino)butanamide
CID 115677058
methyl 2-[[2-(1-benzofuran-3-yl)acetyl]amino]propanoate
CID 110485821
methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate
CID 99834934
methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate
CID 99791945
N-(1-benzofuran-3-ylmethyl)but-3-en-2-amine
CID 115750474
1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556
N-(1-benzofuran-3-ylmethyl)-1-ethoxy-3-methylbutan-2-amine
CID 103271001
methyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate
CID 99793349
N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine
CID 114414908
2-(1-benzofuran-3-ylmethylamino)propanenitrile
CID 115130217
N-[2-(1-benzofuran-3-yl)ethyl]-2-hydroxypropanamide
CID 115140987

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate?
The IUPAC name of methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate (CID 99834994) is methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate.
What is the SMILES notation for methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate?
The canonical SMILES for methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate is COC(=O)[C@@H](NCc1coc2ccccc12)[C@H](C)O.
What is the InChIKey of methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate?
The InChIKey is HMJIBAYWBWBGTI-ZANVPECISA-N. The full InChI is InChI=1S/C14H17NO4/c1-9(16)13(14(17)18-2)15-7-10-8-19-12-6-4-3-5-11(10)12/h3-6,8-9,13,15-16H,7H2,1-2H3/t9-,13-/m0/s1.
What are the key properties of methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate?
methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate has a molecular weight of 263.29 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate is sourced from PubChem (CID 99834994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).