methyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate

C14H22N2O4 — CID 116686269

IUPACmethyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate
SMILESCOC(=O)C(NCc1c(CO)cnc(C)c1O)C(C)C
InChIInChI=1S/C14H22N2O4/c1-8(2)12(14(19)20-4)16-6-11-10(7-17)5-15-9(3)13(11)18/h5,8,12,16-18H,6-7H2,1-4H3
InChIKeyBAEHRZXQAOHZSJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.88
Rot. Bonds6

About methyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate

methyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate (PubChem CID 116686269) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate
PubChem CID116686269
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Namemethyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate
SMILESCOC(=O)C(NCc1c(CO)cnc(C)c1O)C(C)C
InChIInChI=1S/C14H22N2O4/c1-8(2)12(14(19)20-4)16-6-11-10(7-17)5-15-9(3)13(11)18/h5,8,12,16-18H,6-7H2,1-4H3
InChIKeyBAEHRZXQAOHZSJ-UHFFFAOYSA-N
XLogP0.88
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(hydroxymethyl)-4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-2-methylpyridin-3-ol
CID 116686427
5-(hydroxymethyl)-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-2-methylpyridin-3-ol
CID 116686454
5-(hydroxymethyl)-4-[(methoxyamino)methyl]-2-methylpyridin-3-ol
CID 116686483
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-methylpropanamide;3-methylbutan-2-one
CID 158855996
5-(hydroxymethyl)-2-methyl-4-[(pent-4-yn-2-ylamino)methyl]pyridin-3-ol
CID 116686523
4-[[4-(dimethylamino)butan-2-ylamino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 116686363
ethane;5-(hydroxymethyl)-2-methyl-4-(methylaminomethyl)pyridin-3-ol
CID 144604155
2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-methylpropanamide
CID 116686347
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 114985956
5-(hydroxymethyl)-2-methyl-4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]pyridin-3-ol
CID 116686412
5-(hydroxymethyl)-2-methyl-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]pyridin-3-ol
CID 116686352
(2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid
CID 71768361

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate (CID 116686269) is methyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate is COC(=O)C(NCc1c(CO)cnc(C)c1O)C(C)C.
What is the InChIKey of methyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate?
The InChIKey is BAEHRZXQAOHZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-8(2)12(14(19)20-4)16-6-11-10(7-17)5-15-9(3)13(11)18/h5,8,12,16-18H,6-7H2,1-4H3.
What are the key properties of methyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate?
methyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate has a molecular weight of 282.34 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate is sourced from PubChem (CID 116686269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).