(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H17BrN2O5 — CID 169093975

About (2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 169093975) has the molecular formula C15H17BrN2O5 and a molecular weight of 385.21 g/mol. Its IUPAC name is (2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 169093975
• Molecular Formula: C15H17BrN2O5
• Molecular Weight: 385.21 g/mol
• Exact Mass: 384.03
• IUPAC Name: (2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc(Br)cc2o1)C(=O)O
• InChI: InChI=1S/C15H17BrN2O5/c1-15(2,3)23-14(21)18-10(13(19)20)7-12-17-9-5-4-8(16)6-11(9)22-12/h4-6,10H,7H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1
• InChIKey: MDWXVFOPIQTURT-JTQLQIEISA-N
• XLogP: 3.11
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.21
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 169093975) is (2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc(Br)cc2o1)C(=O)O.

What is the InChIKey of (2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is MDWXVFOPIQTURT-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17BrN2O5/c1-15(2,3)23-14(21)18-10(13(19)20)7-12-17-9-5-4-8(16)6-11(9)22-12/h4-6,10H,7H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1.

What are the key properties of (2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 385.21 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 169093975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).