pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate

C11H16N2O3 — CID 140969676

IUPACpyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate
SMILESCC(C)[C@](N)(O)C(=O)OCc1cccnc1
InChIInChI=1S/C11H16N2O3/c1-8(2)11(12,15)10(14)16-7-9-4-3-5-13-6-9/h3-6,8,15H,7,12H2,1-2H3/t11-/m0/s1
InChIKeyGDCQUUOUQLPHTI-NSHDSACASA-N
MW224.26 g/mol
LogP0.43
Rot. Bonds4

About pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate

pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate (PubChem CID 140969676) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate
PubChem CID140969676
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namepyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate
SMILESCC(C)[C@](N)(O)C(=O)OCc1cccnc1
InChIInChI=1S/C11H16N2O3/c1-8(2)11(12,15)10(14)16-7-9-4-3-5-13-6-9/h3-6,8,15H,7,12H2,1-2H3/t11-/m0/s1
InChIKeyGDCQUUOUQLPHTI-NSHDSACASA-N
XLogP0.43
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate
CID 69135337
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882
2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
CID 70449179
pyridin-3-ylmethyl 4-methylpentanoate
CID 14009314
pyridin-3-ylmethyl 2-propylpentanoate
CID 10243172
pyridin-3-ylmethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 21489285
tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 67405744
pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 122155433
3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
CID 22903368
methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 22910259
pyridin-3-ylmethyl 24-methylpentacosanoate
CID 91704198
pyridin-3-ylmethyl 4,8,12-trimethyltridecanoate
CID 91700200

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate?
The IUPAC name of pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate (CID 140969676) is pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate.
What is the SMILES notation for pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate?
The canonical SMILES for pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate is CC(C)[C@](N)(O)C(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate?
The InChIKey is GDCQUUOUQLPHTI-NSHDSACASA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8(2)11(12,15)10(14)16-7-9-4-3-5-13-6-9/h3-6,8,15H,7,12H2,1-2H3/t11-/m0/s1.
What are the key properties of pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate?
pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate has a molecular weight of 224.26 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 140969676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).