(2S)-3-[6-bromo-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H25BrN2O7 — CID 151052751

About (2S)-3-[6-bromo-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[6-bromo-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 151052751) has the molecular formula C18H25BrN2O7 and a molecular weight of 461.31 g/mol. Its IUPAC name is (2S)-3-[6-bromo-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[6-bromo-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 151052751
• Molecular Formula: C18H25BrN2O7
• Molecular Weight: 461.31 g/mol
• Exact Mass: 460.08
• IUPAC Name: (2S)-3-[6-bromo-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cc(OC(=O)OC(C)(C)C)cc(Br)n1)C(=O)O
• InChI: InChI=1S/C18H25BrN2O7/c1-17(2,3)27-15(24)21-12(14(22)23)8-10-7-11(9-13(19)20-10)26-16(25)28-18(4,5)6/h7,9,12H,8H2,1-6H3,(H,21,24)(H,22,23)/t12-/m0/s1
• InChIKey: MEMAQOUSCQJENC-LBPRGKRZSA-N
• XLogP: 3.68
• TPSA: 124.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.31
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-bromo-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[6-bromo-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 151052751) is (2S)-3-[6-bromo-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[6-bromo-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[6-bromo-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cc(OC(=O)OC(C)(C)C)cc(Br)n1)C(=O)O.

What is the InChIKey of (2S)-3-[6-bromo-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is MEMAQOUSCQJENC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25BrN2O7/c1-17(2,3)27-15(24)21-12(14(22)23)8-10-7-11(9-13(19)20-10)26-16(25)28-18(4,5)6/h7,9,12H,8H2,1-6H3,(H,21,24)(H,22,23)/t12-/m0/s1.

What are the key properties of (2S)-3-[6-bromo-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[6-bromo-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 461.31 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[6-bromo-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 151052751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).