tert-butyl (2R,3S)-2-amino-3-hydroxy-3-(3-methyl-2-pyridinyl)propanoate

C13H20N2O3 — CID 125456367

IUPACtert-butyl (2R,3S)-2-amino-3-hydroxy-3-(3-methyl-2-pyridinyl)propanoate
SMILESCc1cccnc1[C@@H](O)[C@@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O3/c1-8-6-5-7-15-10(8)11(16)9(14)12(17)18-13(2,3)4/h5-7,9,11,16H,14H2,1-4H3/t9-,11+/m1/s1
InChIKeyFVQDJIQXJBBDPX-KOLCDFICSA-N
MW252.31 g/mol
LogP1.09
Rot. Bonds3

About tert-butyl (2R,3S)-2-amino-3-hydroxy-3-(3-methyl-2-pyridinyl)propanoate

tert-butyl (2R,3S)-2-amino-3-hydroxy-3-(3-methyl-2-pyridinyl)propanoate (PubChem CID 125456367) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-amino-3-hydroxy-3-(3-methyl-2-pyridinyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-amino-3-hydroxy-3-(3-methyl-2-pyridinyl)propanoate
PubChem CID125456367
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametert-butyl (2R,3S)-2-amino-3-hydroxy-3-(3-methyl-2-pyridinyl)propanoate
SMILESCc1cccnc1[C@@H](O)[C@@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O3/c1-8-6-5-7-15-10(8)11(16)9(14)12(17)18-13(2,3)4/h5-7,9,11,16H,14H2,1-4H3/t9-,11+/m1/s1
InChIKeyFVQDJIQXJBBDPX-KOLCDFICSA-N
XLogP1.09
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-amino-3-hydroxy-3-(3-methyl-2-pyridinyl)propanoate?
The IUPAC name of tert-butyl (2R,3S)-2-amino-3-hydroxy-3-(3-methyl-2-pyridinyl)propanoate (CID 125456367) is tert-butyl (2R,3S)-2-amino-3-hydroxy-3-(3-methyl-2-pyridinyl)propanoate.
What is the SMILES notation for tert-butyl (2R,3S)-2-amino-3-hydroxy-3-(3-methyl-2-pyridinyl)propanoate?
The canonical SMILES for tert-butyl (2R,3S)-2-amino-3-hydroxy-3-(3-methyl-2-pyridinyl)propanoate is Cc1cccnc1[C@@H](O)[C@@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-2-amino-3-hydroxy-3-(3-methyl-2-pyridinyl)propanoate?
The InChIKey is FVQDJIQXJBBDPX-KOLCDFICSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-8-6-5-7-15-10(8)11(16)9(14)12(17)18-13(2,3)4/h5-7,9,11,16H,14H2,1-4H3/t9-,11+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-2-amino-3-hydroxy-3-(3-methyl-2-pyridinyl)propanoate?
tert-butyl (2R,3S)-2-amino-3-hydroxy-3-(3-methyl-2-pyridinyl)propanoate has a molecular weight of 252.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-amino-3-hydroxy-3-(3-methyl-2-pyridinyl)propanoate is sourced from PubChem (CID 125456367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).