(2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C13H21N3O4 — CID 23660010

About (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 23660010) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• PubChem CID: 23660010
• Molecular Formula: C13H21N3O4
• Molecular Weight: 283.33 g/mol
• Exact Mass: 283.15
• IUPAC Name: (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H](Cc1cn(C)cn1)C(=O)O
• InChI: InChI=1S/C13H21N3O4/c1-13(2,3)20-12(19)16(5)10(11(17)18)6-9-7-15(4)8-14-9/h7-8,10H,6H2,1-5H3,(H,17,18)/t10-/m0/s1
• InChIKey: VCVFNFDLQXATPG-JTQLQIEISA-N
• XLogP: 1.28
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	283.33
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 23660010) is (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CN(C(=O)OC(C)(C)C)[C@@H](Cc1cn(C)cn1)C(=O)O.

What is the InChIKey of (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The InChIKey is VCVFNFDLQXATPG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O4/c1-13(2,3)20-12(19)16(5)10(11(17)18)6-9-7-15(4)8-14-9/h7-8,10H,6H2,1-5H3,(H,17,18)/t10-/m0/s1.

What are the key properties of (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

(2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 23660010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).