(2R)-2-bromo-4-methylpentanoic acid;(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoic acid;4,5-dimethyl-1H-pyridin-2-one;methane

C27H43BrN2O6 — CID 158678513

IUPAC(2R)-2-bromo-4-methylpentanoic acid;(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoic acid;4,5-dimethyl-1H-pyridin-2-one;methane
SMILESC.CC(C)C[C@@H](Br)C(=O)O.Cc1c[nH]c(=O)cc1C.Cc1cc(=O)n([C@@H](CC(C)C)C(=O)O)cc1C
InChIInChI=1S/C13H19NO3.C7H9NO.C6H11BrO2.CH4/c1-8(2)5-11(13(16)17)14-7-10(4)9(3)6-12(14)15;1-5-3-7(9)8-4-6(5)2;1-4(2)3-5(7)6(8)9;/h6-8,11H,5H2,1-4H3,(H,16,17);3-4H,1-2H3,(H,8,9);4-5H,3H2,1-2H3,(H,8,9);1H4/t11-;;5-;/m0.1./s1
InChIKeyIEVATDVGVORRCF-KRAFROIASA-N
MW571.55 g/mol
LogP5.65
Rot. Bonds7

About (2R)-2-bromo-4-methylpentanoic acid;(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoic acid;4,5-dimethyl-1H-pyridin-2-one;methane

(2R)-2-bromo-4-methylpentanoic acid;(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoic acid;4,5-dimethyl-1H-pyridin-2-one;methane (PubChem CID 158678513) has the molecular formula C27H43BrN2O6 and a molecular weight of 571.55 g/mol. Its IUPAC name is (2R)-2-bromo-4-methylpentanoic acid;(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoic acid;4,5-dimethyl-1H-pyridin-2-one;methane.

Molecular Properties

Compound Name(2R)-2-bromo-4-methylpentanoic acid;(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoic acid;4,5-dimethyl-1H-pyridin-2-one;methane
PubChem CID158678513
Molecular FormulaC27H43BrN2O6
Molecular Weight571.55 g/mol
Exact Mass570.23
IUPAC Name(2R)-2-bromo-4-methylpentanoic acid;(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoic acid;4,5-dimethyl-1H-pyridin-2-one;methane
SMILESC.CC(C)C[C@@H](Br)C(=O)O.Cc1c[nH]c(=O)cc1C.Cc1cc(=O)n([C@@H](CC(C)C)C(=O)O)cc1C
InChIInChI=1S/C13H19NO3.C7H9NO.C6H11BrO2.CH4/c1-8(2)5-11(13(16)17)14-7-10(4)9(3)6-12(14)15;1-5-3-7(9)8-4-6(5)2;1-4(2)3-5(7)6(8)9;/h6-8,11H,5H2,1-4H3,(H,16,17);3-4H,1-2H3,(H,8,9);4-5H,3H2,1-2H3,(H,8,9);1H4/t11-;;5-;/m0.1./s1
InChIKeyIEVATDVGVORRCF-KRAFROIASA-N
XLogP5.65
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.55
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-4-methylpentanoic acid;(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoic acid;4,5-dimethyl-1H-pyridin-2-one;methane?
The IUPAC name of (2R)-2-bromo-4-methylpentanoic acid;(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoic acid;4,5-dimethyl-1H-pyridin-2-one;methane (CID 158678513) is (2R)-2-bromo-4-methylpentanoic acid;(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoic acid;4,5-dimethyl-1H-pyridin-2-one;methane.
What is the SMILES notation for (2R)-2-bromo-4-methylpentanoic acid;(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoic acid;4,5-dimethyl-1H-pyridin-2-one;methane?
The canonical SMILES for (2R)-2-bromo-4-methylpentanoic acid;(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoic acid;4,5-dimethyl-1H-pyridin-2-one;methane is C.CC(C)C[C@@H](Br)C(=O)O.Cc1c[nH]c(=O)cc1C.Cc1cc(=O)n([C@@H](CC(C)C)C(=O)O)cc1C.
What is the InChIKey of (2R)-2-bromo-4-methylpentanoic acid;(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoic acid;4,5-dimethyl-1H-pyridin-2-one;methane?
The InChIKey is IEVATDVGVORRCF-KRAFROIASA-N. The full InChI is InChI=1S/C13H19NO3.C7H9NO.C6H11BrO2.CH4/c1-8(2)5-11(13(16)17)14-7-10(4)9(3)6-12(14)15;1-5-3-7(9)8-4-6(5)2;1-4(2)3-5(7)6(8)9;/h6-8,11H,5H2,1-4H3,(H,16,17);3-4H,1-2H3,(H,8,9);4-5H,3H2,1-2H3,(H,8,9);1H4/t11-;;5-;/m0.1./s1.
What are the key properties of (2R)-2-bromo-4-methylpentanoic acid;(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoic acid;4,5-dimethyl-1H-pyridin-2-one;methane?
(2R)-2-bromo-4-methylpentanoic acid;(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoic acid;4,5-dimethyl-1H-pyridin-2-one;methane has a molecular weight of 571.55 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-4-methylpentanoic acid;(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-4-methylpentanoic acid;4,5-dimethyl-1H-pyridin-2-one;methane is sourced from PubChem (CID 158678513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).