Butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate

C₁₂H₂₄N₂O₃ — CID 170683257

About Butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate

Butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate (PubChem CID 170683257) has the molecular formula C₁₂H₂₄N₂O₃ and a molecular weight of 244.33 g/mol. Its IUPAC name is butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: Butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate
• PubChem CID: 170683257
• Molecular Formula: C₁₂H₂₄N₂O₃
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.18
• IUPAC Name: butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate
• SMILES: CCCCOC(=O)[C@@H](N)CC(=O)NC(C)(C)C
• InChI: InChI=1S/C12H24N2O3/c1-5-6-7-17-11(16)9(13)8-10(15)14-12(2,3)4/h9H,5-8,13H2,1-4H3,(H,14,15)/t9-/m0/s1
• InChIKey: QTTPIFVEXGMJDQ-VIFPVBQESA-N
• XLogP: 0.96
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	244.33
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate?

The IUPAC name of Butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate (CID 170683257) is butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate.

What is the SMILES notation for Butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate?

The canonical SMILES for Butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate is CCCCOC(=O)[C@@H](N)CC(=O)NC(C)(C)C.

What is the InChIKey of Butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate?

The InChIKey is QTTPIFVEXGMJDQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H24N2O3/c1-5-6-7-17-11(16)9(13)8-10(15)14-12(2,3)4/h9H,5-8,13H2,1-4H3,(H,14,15)/t9-/m0/s1.

What are the key properties of Butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate?

Butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate has a molecular weight of 244.33 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate is sourced from PubChem (CID 170683257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170683257 — identifiers, structure, computed properties (public domain)

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