(2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid

C12H13BrN2O5 — CID 107831559

IUPAC(2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)c1ccc(Br)nc1)C(=O)O
InChIInChI=1S/C12H13BrN2O5/c13-9-5-4-7(6-14-9)11(18)15-8(12(19)20)2-1-3-10(16)17/h4-6,8H,1-3H2,(H,15,18)(H,16,17)(H,19,20)/t8-/m1/s1
InChIKeyRBKDTLFDWSZBGY-MRVPVSSYSA-N
MW345.15 g/mol
LogP1.28
Rot. Bonds7

About (2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid

(2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid (PubChem CID 107831559) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is (2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid
PubChem CID107831559
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name(2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)c1ccc(Br)nc1)C(=O)O
InChIInChI=1S/C12H13BrN2O5/c13-9-5-4-7(6-14-9)11(18)15-8(12(19)20)2-1-3-10(16)17/h4-6,8H,1-3H2,(H,15,18)(H,16,17)(H,19,20)/t8-/m1/s1
InChIKeyRBKDTLFDWSZBGY-MRVPVSSYSA-N
XLogP1.28
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 51.28
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

5-[(6-bromopyridine-3-carbonyl)amino]pentanoic acid
CID 66463056
(2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid
CID 107835693
(2R)-2-[(2-methylpyridine-4-carbonyl)amino]hexanedioic acid
CID 107831282
(2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid
CID 107831476
(2R)-2-(thiadiazole-4-carbonylamino)hexanedioic acid
CID 114006173
5-[(6-methylpyridine-3-carbonyl)amino]hexanoic acid
CID 82855069
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
CID 123619721
(2R)-5-methoxy-2-[(6-methoxypyridine-3-carbonyl)amino]-5-oxopentanoic acid
CID 107820810
2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid
CID 135367151
2-[(6-bromopyridine-3-carbonyl)amino]-3-hydroxybutanoic acid
CID 66465881
(2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid
CID 107831442
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid
CID 107981579

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid?
The IUPAC name of (2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid (CID 107831559) is (2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid.
What is the SMILES notation for (2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid?
The canonical SMILES for (2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid is O=C(O)CCC[C@@H](NC(=O)c1ccc(Br)nc1)C(=O)O.
What is the InChIKey of (2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid?
The InChIKey is RBKDTLFDWSZBGY-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c13-9-5-4-7(6-14-9)11(18)15-8(12(19)20)2-1-3-10(16)17/h4-6,8H,1-3H2,(H,15,18)(H,16,17)(H,19,20)/t8-/m1/s1.
What are the key properties of (2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid?
(2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid has a molecular weight of 345.15 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid is sourced from PubChem (CID 107831559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).