methyl (2S,3R)-2-[(2,5-dimethylfuran-3-yl)methylamino]-3-hydroxybutanoate

C12H19NO4 — CID 99779095

IUPACmethyl (2S,3R)-2-[(2,5-dimethylfuran-3-yl)methylamino]-3-hydroxybutanoate
SMILESCOC(=O)[C@@H](NCc1cc(C)oc1C)[C@@H](C)O
InChIInChI=1S/C12H19NO4/c1-7-5-10(9(3)17-7)6-13-11(8(2)14)12(15)16-4/h5,8,11,13-14H,6H2,1-4H3/t8-,11+/m1/s1
InChIKeyHUKLPLMATVIYDO-KCJUWKMLSA-N
MW241.29 g/mol
LogP0.91
Rot. Bonds5

About methyl (2S,3R)-2-[(2,5-dimethylfuran-3-yl)methylamino]-3-hydroxybutanoate

methyl (2S,3R)-2-[(2,5-dimethylfuran-3-yl)methylamino]-3-hydroxybutanoate (PubChem CID 99779095) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl (2S,3R)-2-[(2,5-dimethylfuran-3-yl)methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[(2,5-dimethylfuran-3-yl)methylamino]-3-hydroxybutanoate
PubChem CID99779095
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl (2S,3R)-2-[(2,5-dimethylfuran-3-yl)methylamino]-3-hydroxybutanoate
SMILESCOC(=O)[C@@H](NCc1cc(C)oc1C)[C@@H](C)O
InChIInChI=1S/C12H19NO4/c1-7-5-10(9(3)17-7)6-13-11(8(2)14)12(15)16-4/h5,8,11,13-14H,6H2,1-4H3/t8-,11+/m1/s1
InChIKeyHUKLPLMATVIYDO-KCJUWKMLSA-N
XLogP0.91
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2,5-dimethylfuran-3-yl)methylamino]propanamide
CID 103992303
methyl (2R,3R)-3-hydroxy-2-[(5-methylfuran-2-yl)methylamino]butanoate
CID 99793360
(2R)-2-N-[(2,5-dimethylfuran-3-yl)methyl]propane-1,2-diamine
CID 104868153
(2S)-2-[(2,5-dimethylfuran-3-yl)methylamino]propan-1-ol
CID 103880707
N-[(2,5-dimethylfuran-3-yl)methyl]-3-methylbutan-2-amine
CID 115875924
methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate
CID 99791945
methyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate
CID 99793349
N-[(2,5-dimethylfuran-3-yl)methyl]-4-methoxybutan-2-amine
CID 115688380
2-[(2,5-dimethylfuran-3-yl)methylamino]-3-methylpentan-1-ol
CID 115876546
methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate
CID 99834994
methyl (2R,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate
CID 99834996
2-[(2,5-dimethylfuran-3-yl)methylamino]propane-1,3-diol
CID 115876595

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[(2,5-dimethylfuran-3-yl)methylamino]-3-hydroxybutanoate?
The IUPAC name of methyl (2S,3R)-2-[(2,5-dimethylfuran-3-yl)methylamino]-3-hydroxybutanoate (CID 99779095) is methyl (2S,3R)-2-[(2,5-dimethylfuran-3-yl)methylamino]-3-hydroxybutanoate.
What is the SMILES notation for methyl (2S,3R)-2-[(2,5-dimethylfuran-3-yl)methylamino]-3-hydroxybutanoate?
The canonical SMILES for methyl (2S,3R)-2-[(2,5-dimethylfuran-3-yl)methylamino]-3-hydroxybutanoate is COC(=O)[C@@H](NCc1cc(C)oc1C)[C@@H](C)O.
What is the InChIKey of methyl (2S,3R)-2-[(2,5-dimethylfuran-3-yl)methylamino]-3-hydroxybutanoate?
The InChIKey is HUKLPLMATVIYDO-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H19NO4/c1-7-5-10(9(3)17-7)6-13-11(8(2)14)12(15)16-4/h5,8,11,13-14H,6H2,1-4H3/t8-,11+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[(2,5-dimethylfuran-3-yl)methylamino]-3-hydroxybutanoate?
methyl (2S,3R)-2-[(2,5-dimethylfuran-3-yl)methylamino]-3-hydroxybutanoate has a molecular weight of 241.29 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[(2,5-dimethylfuran-3-yl)methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 99779095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).