(2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C11H21NO4 — CID 88532736

About (2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 88532736) has the molecular formula C11H21NO4 and a molecular weight of 236.32 g/mol. Its IUPAC name is (2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• PubChem CID: 88532736
• Molecular Formula: C11H21NO4
• Molecular Weight: 236.32 g/mol
• Exact Mass: 236.18
• IUPAC Name: (2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• SMILES: [2H]CC([2H])(C)C([2H])([2H])[C@]([2H])(NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1/i1D,6D2,7D,8D/t7?,8-
• InChIKey: MDXGYYOJGPFFJL-CVXURPGFSA-N
• XLogP: 2.01
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	236.32
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The IUPAC name of (2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 88532736) is (2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

What is the SMILES notation for (2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The canonical SMILES for (2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is [2H]CC([2H])(C)C([2H])([2H])[C@]([2H])(NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The InChIKey is MDXGYYOJGPFFJL-CVXURPGFSA-N. The full InChI is InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1/i1D,6D2,7D,8D/t7?,8-.

What are the key properties of (2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

(2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 236.32 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 88532736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).