[(2S)-2-amino-4-methylpentanoyl] (2S)-pyrrolidine-2-carboxylate

C11H20N2O3 — CID 57275499

IUPAC[(2S)-2-amino-4-methylpentanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(C)C[C@H](N)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)16-11(15)9-4-3-5-13-9/h7-9,13H,3-6,12H2,1-2H3/t8-,9-/m0/s1
InChIKeyQEDMGXHHRXIZDW-IUCAKERBSA-N
MW228.29 g/mol
LogP0.18
Rot. Bonds4

About [(2S)-2-amino-4-methylpentanoyl] (2S)-pyrrolidine-2-carboxylate

[(2S)-2-amino-4-methylpentanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 57275499) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(2S)-2-amino-4-methylpentanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2-amino-4-methylpentanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID57275499
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name[(2S)-2-amino-4-methylpentanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(C)C[C@H](N)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)16-11(15)9-4-3-5-13-9/h7-9,13H,3-6,12H2,1-2H3/t8-,9-/m0/s1
InChIKeyQEDMGXHHRXIZDW-IUCAKERBSA-N
XLogP0.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-4-methylpentanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-2-amino-4-methylpentanoyl] (2S)-pyrrolidine-2-carboxylate (CID 57275499) is [(2S)-2-amino-4-methylpentanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-2-amino-4-methylpentanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-2-amino-4-methylpentanoyl] (2S)-pyrrolidine-2-carboxylate is CC(C)C[C@H](N)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [(2S)-2-amino-4-methylpentanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is QEDMGXHHRXIZDW-IUCAKERBSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)16-11(15)9-4-3-5-13-9/h7-9,13H,3-6,12H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of [(2S)-2-amino-4-methylpentanoyl] (2S)-pyrrolidine-2-carboxylate?
[(2S)-2-amino-4-methylpentanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-4-methylpentanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 57275499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).