(2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid

C₈H₁₃NO₄ — CID 131878927

About (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid

(2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid (PubChem CID 131878927) has the molecular formula C₈H₁₃NO₄ and a molecular weight of 187.19 g/mol. Its IUPAC name is (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid
• PubChem CID: 131878927
• Molecular Formula: C₈H₁₃NO₄
• Molecular Weight: 187.19 g/mol
• Exact Mass: 187.08
• IUPAC Name: (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid
• SMILES: C=COC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C8H13NO4/c1-4-13-8(12)9-6(5(2)3)7(10)11/h4-6H,1H2,2-3H3,(H,9,12)(H,10,11)/t6-/m0/s1
• InChIKey: PBSAZOQZAFOMRB-LURJTMIESA-N
• XLogP: 0.97
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	187.19
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid?

The IUPAC name of (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid (CID 131878927) is (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid is C=COC(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid?

The InChIKey is PBSAZOQZAFOMRB-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-13-8(12)9-6(5(2)3)7(10)11/h4-6H,1H2,2-3H3,(H,9,12)(H,10,11)/t6-/m0/s1.

What are the key properties of (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid?

(2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid has a molecular weight of 187.19 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 131878927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131878927 — identifiers, structure, computed properties (public domain)

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