tert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate

C12H17BrN2O3 — CID 125456888

IUPACtert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)[C@@H](O)c1cccnc1Br
InChIInChI=1S/C12H17BrN2O3/c1-12(2,3)18-11(17)8(14)9(16)7-5-4-6-15-10(7)13/h4-6,8-9,16H,14H2,1-3H3/t8-,9-/m0/s1
InChIKeyHBIWDDGWJOOTCX-IUCAKERBSA-N
MW317.18 g/mol
LogP1.55
Rot. Bonds3

About tert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate

tert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate (PubChem CID 125456888) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate
PubChem CID125456888
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Nametert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)[C@@H](O)c1cccnc1Br
InChIInChI=1S/C12H17BrN2O3/c1-12(2,3)18-11(17)8(14)9(16)7-5-4-6-15-10(7)13/h4-6,8-9,16H,14H2,1-3H3/t8-,9-/m0/s1
InChIKeyHBIWDDGWJOOTCX-IUCAKERBSA-N
XLogP1.55
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3S)-2-amino-3-hydroxy-3-(3-methyl-2-pyridinyl)propanoate
CID 125456367
tert-butyl (2R,3R)-2-amino-3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]propanoate
CID 125456376
tert-butyl (2S,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125458790
ethyl (2R,3R)-2-amino-3-hydroxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate
CID 125458773
tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate
CID 165488428
ethyl (2R,3R)-2-amino-3-hydroxy-3-(2-methyl-3-pyridinyl)propanoate
CID 125458214
tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate
CID 46900208
tert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate
CID 103774609
tert-butyl (2R,3R)-2-amino-3-(furan-2-yl)-3-hydroxypropanoate
CID 12071973
methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate
CID 165494272
tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814
(2S)-2-amino-2-(2-bromo-3-pyridinyl)ethanol
CID 130865139

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate?
The IUPAC name of tert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate (CID 125456888) is tert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate is CC(C)(C)OC(=O)[C@@H](N)[C@@H](O)c1cccnc1Br.
What is the InChIKey of tert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate?
The InChIKey is HBIWDDGWJOOTCX-IUCAKERBSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-12(2,3)18-11(17)8(14)9(16)7-5-4-6-15-10(7)13/h4-6,8-9,16H,14H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate?
tert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate has a molecular weight of 317.18 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate is sourced from PubChem (CID 125456888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).