(2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide

C11H16BrN3O — CID 66568601

IUPAC(2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCc1ccc(Br)nc1
InChIInChI=1S/C11H16BrN3O/c1-7(2)10(13)11(16)15-6-8-3-4-9(12)14-5-8/h3-5,7,10H,6,13H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyDTFWGQXIWVTTQB-JTQLQIEISA-N
MW286.17 g/mol
LogP1.44
Rot. Bonds4

About (2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide

(2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide (PubChem CID 66568601) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is (2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide
PubChem CID66568601
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name(2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCc1ccc(Br)nc1
InChIInChI=1S/C11H16BrN3O/c1-7(2)10(13)11(16)15-6-8-3-4-9(12)14-5-8/h3-5,7,10H,6,13H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyDTFWGQXIWVTTQB-JTQLQIEISA-N
XLogP1.44
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylbutanamide
CID 77144550
5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81098482
(2S)-2-amino-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 18655127
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
5-[[[(2R)-2-aminopropanoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81100486
2-amino-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]pentanamide
CID 62073575
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-3-methylbutanamide
CID 79012217
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide
CID 61250496
(2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
CID 119297048
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 22690639
(2R)-2-amino-3-methyl-N-(1H-pyrazol-4-ylmethyl)butanamide
CID 79012897

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide (CID 66568601) is (2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCc1ccc(Br)nc1.
What is the InChIKey of (2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide?
The InChIKey is DTFWGQXIWVTTQB-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-7(2)10(13)11(16)15-6-8-3-4-9(12)14-5-8/h3-5,7,10H,6,13H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide?
(2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide has a molecular weight of 286.17 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 66568601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).