2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate

C30H41BrF3IN4O8 — CID 158085665

IUPAC2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate
SMILESCOC(=O)[C@@H](CI)NC(=O)OC(C)(C)C.COC(=O)[C@@H](Cc1ccc(C(F)(F)F)cn1)NC(=O)OC(C)(C)C.Cc1ccc(Br)nc1
InChIInChI=1S/C15H19F3N2O4.C9H16INO4.C6H6BrN/c1-14(2,3)24-13(22)20-11(12(21)23-4)7-10-6-5-9(8-19-10)15(16,17)18;1-9(2,3)15-8(13)11-6(5-10)7(12)14-4;1-5-2-3-6(7)8-4-5/h5-6,8,11H,7H2,1-4H3,(H,20,22);6H,5H2,1-4H3,(H,11,13);2-4H,1H3/t11-;6-;/m11./s1
InChIKeyFNMDUJIKAWUCMQ-JOMQZLRASA-N
MW849.48 g/mol
LogP6.35
Rot. Bonds7

About 2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate

2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate (PubChem CID 158085665) has the molecular formula C30H41BrF3IN4O8 and a molecular weight of 849.48 g/mol. Its IUPAC name is 2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate.

Molecular Properties

Compound Name2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate
PubChem CID158085665
Molecular FormulaC30H41BrF3IN4O8
Molecular Weight849.48 g/mol
Exact Mass848.11
IUPAC Name2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate
SMILESCOC(=O)[C@@H](CI)NC(=O)OC(C)(C)C.COC(=O)[C@@H](Cc1ccc(C(F)(F)F)cn1)NC(=O)OC(C)(C)C.Cc1ccc(Br)nc1
InChIInChI=1S/C15H19F3N2O4.C9H16INO4.C6H6BrN/c1-14(2,3)24-13(22)20-11(12(21)23-4)7-10-6-5-9(8-19-10)15(16,17)18;1-9(2,3)15-8(13)11-6(5-10)7(12)14-4;1-5-2-3-6(7)8-4-5/h5-6,8,11H,7H2,1-4H3,(H,20,22);6H,5H2,1-4H3,(H,11,13);2-4H,1H3/t11-;6-;/m11./s1
InChIKeyFNMDUJIKAWUCMQ-JOMQZLRASA-N
XLogP6.35
TPSA155.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.48
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
CID 118017216
[6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid
CID 123302805
methyl (2S)-3-(6-methoxypyridazin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166810317
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166544611
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540
methyl (2R)-3-[3-amino-4-(trifluoromethyl)-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178034507
tert-butyl N-[(2R)-1-(5-methyl-2-pyridinyl)-3-oxo-4-[4-(4-oxopentyl)phenyl]butan-2-yl]carbamate
CID 58525766
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride
CID 156702107
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl (2S)-3-(2-methoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163921258
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate?
The IUPAC name of 2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate (CID 158085665) is 2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate.
What is the SMILES notation for 2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate?
The canonical SMILES for 2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate is COC(=O)[C@@H](CI)NC(=O)OC(C)(C)C.COC(=O)[C@@H](Cc1ccc(C(F)(F)F)cn1)NC(=O)OC(C)(C)C.Cc1ccc(Br)nc1.
What is the InChIKey of 2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate?
The InChIKey is FNMDUJIKAWUCMQ-JOMQZLRASA-N. The full InChI is InChI=1S/C15H19F3N2O4.C9H16INO4.C6H6BrN/c1-14(2,3)24-13(22)20-11(12(21)23-4)7-10-6-5-9(8-19-10)15(16,17)18;1-9(2,3)15-8(13)11-6(5-10)7(12)14-4;1-5-2-3-6(7)8-4-5/h5-6,8,11H,7H2,1-4H3,(H,20,22);6H,5H2,1-4H3,(H,11,13);2-4H,1H3/t11-;6-;/m11./s1.
What are the key properties of 2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate?
2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate has a molecular weight of 849.48 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate is sourced from PubChem (CID 158085665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).