(2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid

C10H9BrN2O5 — CID 114037388

IUPAC(2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccnc(Br)c1)C(=O)O
InChIInChI=1S/C10H9BrN2O5/c11-7-3-5(1-2-12-7)9(16)13-6(10(17)18)4-8(14)15/h1-3,6H,4H2,(H,13,16)(H,14,15)(H,17,18)/t6-/m0/s1
InChIKeyLUVRQHHSZQJYFR-LURJTMIESA-N
MW317.10 g/mol
LogP0.50
Rot. Bonds5

About (2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid

(2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid (PubChem CID 114037388) has the molecular formula C10H9BrN2O5 and a molecular weight of 317.10 g/mol. Its IUPAC name is (2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid
PubChem CID114037388
Molecular FormulaC10H9BrN2O5
Molecular Weight317.10 g/mol
Exact Mass315.97
IUPAC Name(2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccnc(Br)c1)C(=O)O
InChIInChI=1S/C10H9BrN2O5/c11-7-3-5(1-2-12-7)9(16)13-6(10(17)18)4-8(14)15/h1-3,6H,4H2,(H,13,16)(H,14,15)(H,17,18)/t6-/m0/s1
InChIKeyLUVRQHHSZQJYFR-LURJTMIESA-N
XLogP0.50
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.10
LogP ≤ 50.50
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

(2R)-2-[(2-bromopyridine-4-carbonyl)amino]butanoic acid
CID 103804471
2-bromo-N-pentan-3-ylpyridine-4-carboxamide
CID 103751828
2-bromo-N-butan-2-ylpyridine-4-carboxamide
CID 103751691
(2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid
CID 107949396
(2S)-2-[(2-bromofuran-3-carbonyl)amino]butanedioic acid
CID 106851140
(2R)-2-[(2-bromofuran-3-carbonyl)amino]butanedioic acid
CID 106851139
2-[(2-chloropyridine-4-carbonyl)amino]butanoic acid
CID 45122335
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
CID 78910227
2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide
CID 103772020
(2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid
CID 100914230
(2R)-2-[(2-methylpyridine-4-carbonyl)amino]hexanedioic acid
CID 107831282
2-[2-[(2-bromopyridine-4-carbonyl)amino]phenyl]acetic acid
CID 103803916

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid (CID 114037388) is (2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid is O=C(O)C[C@H](NC(=O)c1ccnc(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid?
The InChIKey is LUVRQHHSZQJYFR-LURJTMIESA-N. The full InChI is InChI=1S/C10H9BrN2O5/c11-7-3-5(1-2-12-7)9(16)13-6(10(17)18)4-8(14)15/h1-3,6H,4H2,(H,13,16)(H,14,15)(H,17,18)/t6-/m0/s1.
What are the key properties of (2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid?
(2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid has a molecular weight of 317.10 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid is sourced from PubChem (CID 114037388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).