(2S)-1-[(2S)-2-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]pyrrolidine-2-carboxylic acid

C15H26N2O5 — CID 22792316

About (2S)-1-[(2S)-2-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22792316) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 22792316
• Molecular Formula: C15H26N2O5
• Molecular Weight: 314.38 g/mol
• Exact Mass: 314.18
• IUPAC Name: (2S)-1-[(2S)-2-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)[C@@](N)(C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C15H26N2O5/c1-9(2)15(16,13(21)22-14(3,4)5)12(20)17-8-6-7-10(17)11(18)19/h9-10H,6-8,16H2,1-5H3,(H,18,19)/t10-,15-/m0/s1
• InChIKey: WJYJFOZQUJZJSM-BONVTDFDSA-N
• XLogP: 0.76
• TPSA: 109.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.38
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]pyrrolidine-2-carboxylic acid (CID 22792316) is (2S)-1-[(2S)-2-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]pyrrolidine-2-carboxylic acid is CC(C)[C@@](N)(C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is WJYJFOZQUJZJSM-BONVTDFDSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-9(2)15(16,13(21)22-14(3,4)5)12(20)17-8-6-7-10(17)11(18)19/h9-10H,6-8,16H2,1-5H3,(H,18,19)/t10-,15-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22792316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).