(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid

C14H23N3O4 — CID 11687995

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid (PubChem CID 11687995) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid
• PubChem CID: 11687995
• Molecular Formula: C14H23N3O4
• Molecular Weight: 297.36 g/mol
• Exact Mass: 297.17
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid
• SMILES: CC(C)c1ncc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)[nH]1
• InChI: InChI=1S/C14H23N3O4/c1-8(2)11-15-7-9(16-11)6-10(12(18)19)17-13(20)21-14(3,4)5/h7-8,10H,6H2,1-5H3,(H,15,16)(H,17,20)(H,18,19)/t10-/m0/s1
• InChIKey: ULJKJFORTICSFN-JTQLQIEISA-N
• XLogP: 2.05
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	297.36
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid (CID 11687995) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid is CC(C)c1ncc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)[nH]1.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid?

The InChIKey is ULJKJFORTICSFN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23N3O4/c1-8(2)11-15-7-9(16-11)6-10(12(18)19)17-13(20)21-14(3,4)5/h7-8,10H,6H2,1-5H3,(H,15,16)(H,17,20)(H,18,19)/t10-/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid?

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid has a molecular weight of 297.36 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 11687995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).