(2R)-3-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid

C13H15BrN2O4 — CID 124688962

IUPAC(2R)-3-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
SMILESC[C@H](CN(C(=O)c1c[nH]c(=O)c(Br)c1)C1CC1)C(=O)O
InChIInChI=1S/C13H15BrN2O4/c1-7(13(19)20)6-16(9-2-3-9)12(18)8-4-10(14)11(17)15-5-8/h4-5,7,9H,2-3,6H2,1H3,(H,15,17)(H,19,20)/t7-/m1/s1
InChIKeyHJFFCVZTMQWZQR-SSDOTTSWSA-N
MW343.18 g/mol
LogP1.46
Rot. Bonds5

About (2R)-3-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid

(2R)-3-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid (PubChem CID 124688962) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is (2R)-3-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
PubChem CID124688962
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name(2R)-3-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
SMILESC[C@H](CN(C(=O)c1c[nH]c(=O)c(Br)c1)C1CC1)C(=O)O
InChIInChI=1S/C13H15BrN2O4/c1-7(13(19)20)6-16(9-2-3-9)12(18)8-4-10(14)11(17)15-5-8/h4-5,7,9H,2-3,6H2,1H3,(H,15,17)(H,19,20)/t7-/m1/s1
InChIKeyHJFFCVZTMQWZQR-SSDOTTSWSA-N
XLogP1.46
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-3-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

(2R)-3-[cyclopropyl-(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 95540195
3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid
CID 82325036
(2R)-3-[cyclopropyl-(3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 95539938
(2R)-3-[cyclopropyl-(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-2-methylpropanoic acid
CID 129414956
3-[cyclopropyl-[4-(diethylcarbamoyl)benzoyl]amino]-2-methylpropanoic acid
CID 120689451
5-bromo-N-[[(1R,2S)-2-methylcyclopropyl]methyl]-6-oxo-N-propan-2-yl-1H-pyridine-3-carboxamide
CID 96510260
3-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 91660011
(2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 124691127
(2S)-3-[(5-bromofuran-2-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
CID 99851755
3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 82326055
3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid
CID 120689446
(2S)-2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 103790965

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid (CID 124688962) is (2R)-3-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid is C[C@H](CN(C(=O)c1c[nH]c(=O)c(Br)c1)C1CC1)C(=O)O.
What is the InChIKey of (2R)-3-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid?
The InChIKey is HJFFCVZTMQWZQR-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-7(13(19)20)6-16(9-2-3-9)12(18)8-4-10(14)11(17)15-5-8/h4-5,7,9H,2-3,6H2,1H3,(H,15,17)(H,19,20)/t7-/m1/s1.
What are the key properties of (2R)-3-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid?
(2R)-3-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid has a molecular weight of 343.18 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid is sourced from PubChem (CID 124688962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).