(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid

C15H13BrN2O3 — CID 62958073

IUPAC(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(Br)cn1
InChIInChI=1S/C15H13BrN2O3/c16-11-6-7-12(17-9-11)14(19)18-13(15(20)21)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyQGRLHVJIOANDMX-ZDUSSCGKSA-N
MW349.18 g/mol
LogP2.27
Rot. Bonds5

About (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid

(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 62958073) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID62958073
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(Br)cn1
InChIInChI=1S/C15H13BrN2O3/c16-11-6-7-12(17-9-11)14(19)18-13(15(20)21)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyQGRLHVJIOANDMX-ZDUSSCGKSA-N
XLogP2.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromopyridine-2-carbonyl)amino]-3-pyridin-4-ylpropanoic acid
CID 166373485
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 94903176
(2R)-2-[(5-bromopyridine-2-carbonyl)amino]pentanoic acid
CID 107562920
(2S)-5-amino-2-[(5-bromopyridine-2-carbonyl)amino]-5-oxopentanoic acid
CID 62959310
2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62960210
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-2-phenylacetic acid
CID 103804582
5-bromo-N-[1-(4-bromophenyl)propan-2-yl]pyridine-2-carboxamide
CID 62953884
(2S)-2-[(6-methylpyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 30075662
2-[(1-methylpyrazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 103116341
5-bromo-N-phenylmethoxypyridine-2-carboxamide
CID 62998593
(2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58718071
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 55154383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid (CID 62958073) is (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(Br)cn1.
What is the InChIKey of (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is QGRLHVJIOANDMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-11-6-7-12(17-9-11)14(19)18-13(15(20)21)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,18,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 349.18 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 62958073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).