methyl (2S,3R)-3-[(2-amino-5-bromo-3-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate

C15H22BrN3O5 — CID 178028206

IUPACmethyl (2S,3R)-3-[(2-amino-5-bromo-3-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate
SMILESCOC(=O)[C@@H](OC(=O)OC(C)(C)C)[C@@H](C)Nc1cc(Br)cnc1N
InChIInChI=1S/C15H22BrN3O5/c1-8(19-10-6-9(16)7-18-12(10)17)11(13(20)22-5)23-14(21)24-15(2,3)4/h6-8,11,19H,1-5H3,(H2,17,18)/t8-,11+/m1/s1
InChIKeyZABUGHYQLLUQAP-KCJUWKMLSA-N
MW404.26 g/mol
LogP2.72
Rot. Bonds5

About methyl (2S,3R)-3-[(2-amino-5-bromo-3-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate

methyl (2S,3R)-3-[(2-amino-5-bromo-3-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate (PubChem CID 178028206) has the molecular formula C15H22BrN3O5 and a molecular weight of 404.26 g/mol. Its IUPAC name is methyl (2S,3R)-3-[(2-amino-5-bromo-3-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[(2-amino-5-bromo-3-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate
PubChem CID178028206
Molecular FormulaC15H22BrN3O5
Molecular Weight404.26 g/mol
Exact Mass403.07
IUPAC Namemethyl (2S,3R)-3-[(2-amino-5-bromo-3-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate
SMILESCOC(=O)[C@@H](OC(=O)OC(C)(C)C)[C@@H](C)Nc1cc(Br)cnc1N
InChIInChI=1S/C15H22BrN3O5/c1-8(19-10-6-9(16)7-18-12(10)17)11(13(20)22-5)23-14(21)24-15(2,3)4/h6-8,11,19H,1-5H3,(H2,17,18)/t8-,11+/m1/s1
InChIKeyZABUGHYQLLUQAP-KCJUWKMLSA-N
XLogP2.72
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3R)-3-[(2-amino-5-bromo-3-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate with MolForge

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Related Compounds

ethyl N-(2-amino-5-bromo-3-pyridinyl)carbamate
CID 67086431
2-amino-5-bromo-N-(3,3-dimethylbutan-2-yl)pyridine-3-carboxamide
CID 113458035
tert-butyl N-(3-amino-5-bromo-2-pyridinyl)carbamate
CID 66820532
tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate
CID 123430572
methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166544611
tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 66820256
ditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate
CID 174674303
tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 66820795
3-[(2-amino-5-bromo-3-pyridinyl)amino]-2,2-dimethylpropanenitrile;methyl formate
CID 176975771
2-amino-1-(2-amino-5-bromo-3-pyridinyl)propan-1-one
CID 84704280
ethane;methyl 2-(2-amino-5-bromo-3-pyridinyl)-2-iminoacetate
CID 143359554
methyl 2-[(5-bromo-3-methyl-2-pyridinyl)amino]-3-methylbutanoate
CID 79718493

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[(2-amino-5-bromo-3-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate?
The IUPAC name of methyl (2S,3R)-3-[(2-amino-5-bromo-3-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate (CID 178028206) is methyl (2S,3R)-3-[(2-amino-5-bromo-3-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-[(2-amino-5-bromo-3-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate?
The canonical SMILES for methyl (2S,3R)-3-[(2-amino-5-bromo-3-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate is COC(=O)[C@@H](OC(=O)OC(C)(C)C)[C@@H](C)Nc1cc(Br)cnc1N.
What is the InChIKey of methyl (2S,3R)-3-[(2-amino-5-bromo-3-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate?
The InChIKey is ZABUGHYQLLUQAP-KCJUWKMLSA-N. The full InChI is InChI=1S/C15H22BrN3O5/c1-8(19-10-6-9(16)7-18-12(10)17)11(13(20)22-5)23-14(21)24-15(2,3)4/h6-8,11,19H,1-5H3,(H2,17,18)/t8-,11+/m1/s1.
What are the key properties of methyl (2S,3R)-3-[(2-amino-5-bromo-3-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate?
methyl (2S,3R)-3-[(2-amino-5-bromo-3-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate has a molecular weight of 404.26 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[(2-amino-5-bromo-3-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate is sourced from PubChem (CID 178028206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).