(2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C₂₄H₂₉NO₆ — CID 158411812

About (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 158411812) has the molecular formula C₂₄H₂₉NO₆ and a molecular weight of 429.51 g/mol. Its IUPAC name is (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 158411812
• Molecular Formula: C₂₄H₂₉NO₆
• Molecular Weight: 429.51 g/mol
• Exact Mass: 429.21
• IUPAC Name: (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: [2H]C([2H])(NC(=O)OC(C)(C)C)[C@@H](C(=O)O)c1ccc(COC(=O)c2ccc(C)cc2C)cc1
• InChI: InChI=1S/C24H29NO6/c1-15-6-11-19(16(2)12-15)22(28)30-14-17-7-9-18(10-8-17)20(21(26)27)13-25-23(29)31-24(3,4)5/h6-12,20H,13-14H2,1-5H3,(H,25,29)(H,26,27)/t20-/m1/s1/i13D2
• InChIKey: GZKGVCBKFIAZRP-GXBZNOFYSA-N
• XLogP: 4.35
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.51
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 158411812) is (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is [2H]C([2H])(NC(=O)OC(C)(C)C)[C@@H](C(=O)O)c1ccc(COC(=O)c2ccc(C)cc2C)cc1.

What is the InChIKey of (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is GZKGVCBKFIAZRP-GXBZNOFYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-15-6-11-19(16(2)12-15)22(28)30-14-17-7-9-18(10-8-17)20(21(26)27)13-25-23(29)31-24(3,4)5/h6-12,20H,13-14H2,1-5H3,(H,25,29)(H,26,27)/t20-/m1/s1/i13D2.

What are the key properties of (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 429.51 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 158411812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158411812 — identifiers, structure, computed properties (public domain)

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