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

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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).