methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate

C28H48N4O10 — CID 139066167

About methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 139066167) has the molecular formula C28H48N4O10 and a molecular weight of 600.71 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 139066167
• Molecular Formula: C28H48N4O10
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.34
• IUPAC Name: methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C.COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/2C14H24N2O5/c2*1-9(15-13(19)21-14(2,3)4)11(17)16-8-6-7-10(16)12(18)20-5/h2*9-10H,6-8H2,1-5H3,(H,15,19)/t2*9-,10-/m00/s1
• InChIKey: JVTALBGBKNXQOT-SWNIBFGXSA-N
• XLogP: 2.13
• TPSA: 169.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate (CID 139066167) is methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C.COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is JVTALBGBKNXQOT-SWNIBFGXSA-N. The full InChI is InChI=1S/2C14H24N2O5/c2*1-9(15-13(19)21-14(2,3)4)11(17)16-8-6-7-10(16)12(18)20-5/h2*9-10H,6-8H2,1-5H3,(H,15,19)/t2*9-,10-/m00/s1.

What are the key properties of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 600.71 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 139066167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).