(2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid

C8H9BrN2O3 — CID 131029134

IUPAC(2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid
SMILESN[C@@H](c1cccc(Br)n1)[C@@H](O)C(=O)O
InChIInChI=1S/C8H9BrN2O3/c9-5-3-1-2-4(11-5)6(10)7(12)8(13)14/h1-3,6-7,12H,10H2,(H,13,14)/t6-,7+/m0/s1
InChIKeyDKQWKAJWZVQQHB-NKWVEPMBSA-N
MW261.07 g/mol
LogP0.29
Rot. Bonds3

About (2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid

(2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid (PubChem CID 131029134) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is (2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid
PubChem CID131029134
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name(2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid
SMILESN[C@@H](c1cccc(Br)n1)[C@@H](O)C(=O)O
InChIInChI=1S/C8H9BrN2O3/c9-5-3-1-2-4(11-5)6(10)7(12)8(13)14/h1-3,6-7,12H,10H2,(H,13,14)/t6-,7+/m0/s1
InChIKeyDKQWKAJWZVQQHB-NKWVEPMBSA-N
XLogP0.29
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine
CID 130806151
ethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240797
(1R,2S)-1-(6-bromo-2-pyridinyl)-3-methylbutane-1,2-diamine
CID 131122744
methyl (2R)-2-(6-bromo-2-pyridinyl)-2-hydroxyacetate
CID 129394725
2-(6-bromo-2-pyridinyl)-2-cyanoacetic acid
CID 170903151
(1R)-1-(6-bromo-2-pyridinyl)-2-methylbutan-1-amine
CID 130835904
2-amino-2-(6-bromo-2-pyridinyl)ethanol;hydrochloride
CID 121347573
(2S,3S)-3-amino-2-hydroxy-3-phenylpropanoic acid;methane
CID 159519060
(1S)-1-(6-bromo-2-pyridinyl)propan-1-ol
CID 124585075
(1S)-1-(6-bromo-2-pyridinyl)prop-2-en-1-amine;hydrochloride
CID 171222960
3-(6-bromo-3-hydroxy-2-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170825065
(1S)-1-(6-bromo-2-pyridinyl)propane-1,3-diamine;hydrochloride
CID 171222954

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid?
The IUPAC name of (2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid (CID 131029134) is (2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid?
The canonical SMILES for (2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid is N[C@@H](c1cccc(Br)n1)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid?
The InChIKey is DKQWKAJWZVQQHB-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c9-5-3-1-2-4(11-5)6(10)7(12)8(13)14/h1-3,6-7,12H,10H2,(H,13,14)/t6-,7+/m0/s1.
What are the key properties of (2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid?
(2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid has a molecular weight of 261.07 g/mol, XLogP of 0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid is sourced from PubChem (CID 131029134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).