(2S)-3-[(6-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H23N3O6 — CID 166124405

About (2S)-3-[(6-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[(6-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 166124405) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is (2S)-3-[(6-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(6-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 166124405
• Molecular Formula: C18H23N3O6
• Molecular Weight: 377.40 g/mol
• Exact Mass: 377.16
• IUPAC Name: (2S)-3-[(6-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](COc1cc2nc(C3CC3)oc2cc1N)C(=O)O
• InChI: InChI=1S/C18H23N3O6/c1-18(2,3)27-17(24)21-12(16(22)23)8-25-13-7-11-14(6-10(13)19)26-15(20-11)9-4-5-9/h6-7,9,12H,4-5,8,19H2,1-3H3,(H,21,24)(H,22,23)/t12-/m0/s1
• InChIKey: YDYXDARFFGECHX-LBPRGKRZSA-N
• XLogP: 2.64
• TPSA: 136.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.40
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(6-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[(6-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 166124405) is (2S)-3-[(6-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[(6-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[(6-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](COc1cc2nc(C3CC3)oc2cc1N)C(=O)O.

What is the InChIKey of (2S)-3-[(6-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is YDYXDARFFGECHX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-18(2,3)27-17(24)21-12(16(22)23)8-25-13-7-11-14(6-10(13)19)26-15(20-11)9-4-5-9/h6-7,9,12H,4-5,8,19H2,1-3H3,(H,21,24)(H,22,23)/t12-/m0/s1.

What are the key properties of (2S)-3-[(6-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[(6-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 377.40 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(6-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 166124405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).