Butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate

C₁₁H₂₁NO₄S — CID 102379373

About Butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate

Butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate (PubChem CID 102379373) has the molecular formula C₁₁H₂₁NO₄S and a molecular weight of 263.36 g/mol. Its IUPAC name is butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: Butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
• PubChem CID: 102379373
• Molecular Formula: C₁₁H₂₁NO₄S
• Molecular Weight: 263.36 g/mol
• Exact Mass: 263.12
• IUPAC Name: butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
• SMILES: CCCCOC(=O)[C@H](CCSC)NC(=O)OC
• InChI: InChI=1S/C11H21NO4S/c1-4-5-7-16-10(13)9(6-8-17-3)12-11(14)15-2/h9H,4-8H2,1-3H3,(H,12,14)/t9-/m0/s1
• InChIKey: GCMIKZIYFAXXCF-VIFPVBQESA-N
• XLogP: 1.81
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	263.36
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(methoxycarbonylamino)-4-methylsulfanylbutanoate?

The IUPAC name of Butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate (CID 102379373) is butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate.

What is the SMILES notation for Butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate?

The canonical SMILES for Butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate is CCCCOC(=O)[C@H](CCSC)NC(=O)OC.

What is the InChIKey of Butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate?

The InChIKey is GCMIKZIYFAXXCF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21NO4S/c1-4-5-7-16-10(13)9(6-8-17-3)12-11(14)15-2/h9H,4-8H2,1-3H3,(H,12,14)/t9-/m0/s1.

What are the key properties of Butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate?

Butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate has a molecular weight of 263.36 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 102379373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102379373 — identifiers, structure, computed properties (public domain)

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