methyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate

C12H18N2O3 — CID 99793349

IUPACmethyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate
SMILESCOC(=O)[C@@H](NCc1cccnc1C)[C@H](C)O
InChIInChI=1S/C12H18N2O3/c1-8-10(5-4-6-13-8)7-14-11(9(2)15)12(16)17-3/h4-6,9,11,14-15H,7H2,1-3H3/t9-,11-/m0/s1
InChIKeyQRVRJPANBAHCTK-ONGXEEELSA-N
MW238.29 g/mol
LogP0.40
Rot. Bonds5

About methyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate

methyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate (PubChem CID 99793349) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate
PubChem CID99793349
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate
SMILESCOC(=O)[C@@H](NCc1cccnc1C)[C@H](C)O
InChIInChI=1S/C12H18N2O3/c1-8-10(5-4-6-13-8)7-14-11(9(2)15)12(16)17-3/h4-6,9,11,14-15H,7H2,1-3H3/t9-,11-/m0/s1
InChIKeyQRVRJPANBAHCTK-ONGXEEELSA-N
XLogP0.40
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate with MolForge

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Related Compounds

methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate
CID 99791945
N-[(2-methyl-3-pyridinyl)methyl]butan-2-amine
CID 78928581
methyl (2S,3R)-2-[(2,5-dimethylfuran-3-yl)methylamino]-3-hydroxybutanoate
CID 99779095
methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate
CID 99834994
methyl (2R,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate
CID 99834996
methyl (2R,3S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 99834931
methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate
CID 99834934
methyl 2-[(3-methyl-2-pyridinyl)methylamino]propanoate
CID 63305760
methyl (2R,3R)-3-hydroxy-2-[(5-methylfuran-2-yl)methylamino]butanoate
CID 99793360
methyl 2-hydroxy-2-(2-methyl-3-pyridinyl)acetate
CID 57017613
methyl (2R,3S)-3-hydroxy-2-[(3-methylthiophen-2-yl)methylamino]butanoate
CID 99793358
methyl 2-methyl-3-[(3-methyl-2-pyridinyl)methylamino]butanoate
CID 79397097

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate (CID 99793349) is methyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate is COC(=O)[C@@H](NCc1cccnc1C)[C@H](C)O.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate?
The InChIKey is QRVRJPANBAHCTK-ONGXEEELSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8-10(5-4-6-13-8)7-14-11(9(2)15)12(16)17-3/h4-6,9,11,14-15H,7H2,1-3H3/t9-,11-/m0/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate?
methyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate has a molecular weight of 238.29 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate is sourced from PubChem (CID 99793349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).