(2S)-2-[(3-bromopyridine-2-carbonyl)amino]-3-hydroxypropanoic acid

C9H9BrN2O4 — CID 107517042

IUPAC(2S)-2-[(3-bromopyridine-2-carbonyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)c1ncccc1Br
InChIInChI=1S/C9H9BrN2O4/c10-5-2-1-3-11-7(5)8(14)12-6(4-13)9(15)16/h1-3,6,13H,4H2,(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyMRCGNIDSDYYAHN-LURJTMIESA-N
MW289.08 g/mol
LogP0.02
Rot. Bonds4

About (2S)-2-[(3-bromopyridine-2-carbonyl)amino]-3-hydroxypropanoic acid

(2S)-2-[(3-bromopyridine-2-carbonyl)amino]-3-hydroxypropanoic acid (PubChem CID 107517042) has the molecular formula C9H9BrN2O4 and a molecular weight of 289.08 g/mol. Its IUPAC name is (2S)-2-[(3-bromopyridine-2-carbonyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromopyridine-2-carbonyl)amino]-3-hydroxypropanoic acid
PubChem CID107517042
Molecular FormulaC9H9BrN2O4
Molecular Weight289.08 g/mol
Exact Mass287.97
IUPAC Name(2S)-2-[(3-bromopyridine-2-carbonyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)c1ncccc1Br
InChIInChI=1S/C9H9BrN2O4/c10-5-2-1-3-11-7(5)8(14)12-6(4-13)9(15)16/h1-3,6,13H,4H2,(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyMRCGNIDSDYYAHN-LURJTMIESA-N
XLogP0.02
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-hydroxy-2-[(3-methylpyridine-2-carbonyl)amino]propanoic acid
CID 80750927
(2S)-2-[(3-aminopyridine-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 104741912
3-bromo-N-[(2S)-1-hydroxypropan-2-yl]pyridine-2-carboxamide
CID 107519692
3-bromo-N-[(2R)-1-hydroxypropan-2-yl]pyridine-2-carboxamide
CID 107519719
4-hydroxy-2-[(3-hydroxypyridine-2-carbonyl)amino]butanoic acid
CID 61243452
3-bromo-N-(1-bromo-3-methylbutan-2-yl)pyridine-2-carboxamide
CID 107526264
2-[(3-hydroxypyridine-2-carbonyl)amino]pentanoic acid
CID 54860839
3-bromo-N-hexan-3-ylpyridine-2-carboxamide
CID 107518890
3-bromo-N-[1-(dimethylamino)propan-2-yl]pyridine-2-carboxamide
CID 107519243
3-[(3-bromopyridine-2-carbonyl)amino]-2-phenylpropanoic acid
CID 107517083
3-bromo-N-(1-chloro-3-methylbutan-2-yl)pyridine-2-carboxamide
CID 107526234
3-bromo-N-(5-bromopentan-2-yl)pyridine-2-carboxamide
CID 107526265

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromopyridine-2-carbonyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(3-bromopyridine-2-carbonyl)amino]-3-hydroxypropanoic acid (CID 107517042) is (2S)-2-[(3-bromopyridine-2-carbonyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromopyridine-2-carbonyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(3-bromopyridine-2-carbonyl)amino]-3-hydroxypropanoic acid is O=C(N[C@@H](CO)C(=O)O)c1ncccc1Br.
What is the InChIKey of (2S)-2-[(3-bromopyridine-2-carbonyl)amino]-3-hydroxypropanoic acid?
The InChIKey is MRCGNIDSDYYAHN-LURJTMIESA-N. The full InChI is InChI=1S/C9H9BrN2O4/c10-5-2-1-3-11-7(5)8(14)12-6(4-13)9(15)16/h1-3,6,13H,4H2,(H,12,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-[(3-bromopyridine-2-carbonyl)amino]-3-hydroxypropanoic acid?
(2S)-2-[(3-bromopyridine-2-carbonyl)amino]-3-hydroxypropanoic acid has a molecular weight of 289.08 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromopyridine-2-carbonyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 107517042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).