(2R,3R)-3-(5-bromo-3-pyridinyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C13H17BrN2O5 — CID 125457446

About (2R,3R)-3-(5-bromo-3-pyridinyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R,3R)-3-(5-bromo-3-pyridinyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 125457446) has the molecular formula C13H17BrN2O5 and a molecular weight of 361.19 g/mol. Its IUPAC name is (2R,3R)-3-(5-bromo-3-pyridinyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-(5-bromo-3-pyridinyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 125457446
• Molecular Formula: C13H17BrN2O5
• Molecular Weight: 361.19 g/mol
• Exact Mass: 360.03
• IUPAC Name: (2R,3R)-3-(5-bromo-3-pyridinyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@H](O)c1cncc(Br)c1
• InChI: InChI=1S/C13H17BrN2O5/c1-13(2,3)21-12(20)16-9(11(18)19)10(17)7-4-8(14)6-15-5-7/h4-6,9-10,17H,1-3H3,(H,16,20)(H,18,19)/t9-,10-/m1/s1
• InChIKey: JPZJZRWLWYXGLI-NXEZZACHSA-N
• XLogP: 1.86
• TPSA: 108.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.19
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(5-bromo-3-pyridinyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2R,3R)-3-(5-bromo-3-pyridinyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 125457446) is (2R,3R)-3-(5-bromo-3-pyridinyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2R,3R)-3-(5-bromo-3-pyridinyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2R,3R)-3-(5-bromo-3-pyridinyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@H](O)c1cncc(Br)c1.

What is the InChIKey of (2R,3R)-3-(5-bromo-3-pyridinyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is JPZJZRWLWYXGLI-NXEZZACHSA-N. The full InChI is InChI=1S/C13H17BrN2O5/c1-13(2,3)21-12(20)16-9(11(18)19)10(17)7-4-8(14)6-15-5-7/h4-6,9-10,17H,1-3H3,(H,16,20)(H,18,19)/t9-,10-/m1/s1.

What are the key properties of (2R,3R)-3-(5-bromo-3-pyridinyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2R,3R)-3-(5-bromo-3-pyridinyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 361.19 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-(5-bromo-3-pyridinyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 125457446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).