(E)-2-[(2R)-2-carboxypyrrolidin-1-yl]-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]but-2-enedioic acid

C24H30N2O9 — CID 70045946

About (E)-2-[(2R)-2-carboxypyrrolidin-1-yl]-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]but-2-enedioic acid

(E)-2-[(2R)-2-carboxypyrrolidin-1-yl]-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]but-2-enedioic acid (PubChem CID 70045946) has the molecular formula C24H30N2O9 and a molecular weight of 490.51 g/mol. Its IUPAC name is (E)-2-[(2R)-2-carboxypyrrolidin-1-yl]-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]but-2-enedioic acid.

Molecular Properties

• Compound Name: (E)-2-[(2R)-2-carboxypyrrolidin-1-yl]-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]but-2-enedioic acid
• PubChem CID: 70045946
• Molecular Formula: C24H30N2O9
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.20
• IUPAC Name: (E)-2-[(2R)-2-carboxypyrrolidin-1-yl]-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]but-2-enedioic acid
• SMILES: CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)/C(C(=O)O)=C(/C(=O)O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C24H30N2O9/c1-3-35-24(34)16(12-11-15-8-5-4-6-9-15)25-14(2)20(27)18(22(30)31)19(23(32)33)26-13-7-10-17(26)21(28)29/h4-6,8-9,14,16-17,25H,3,7,10-13H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)/b19-18+/t14-,16+,17-/m1/s1
• InChIKey: UFYMIQQMORYBJE-QDPIZYMNSA-N
• XLogP: 1.07
• TPSA: 170.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2R)-2-carboxypyrrolidin-1-yl]-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]but-2-enedioic acid?

The IUPAC name of (E)-2-[(2R)-2-carboxypyrrolidin-1-yl]-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]but-2-enedioic acid (CID 70045946) is (E)-2-[(2R)-2-carboxypyrrolidin-1-yl]-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]but-2-enedioic acid.

What is the SMILES notation for (E)-2-[(2R)-2-carboxypyrrolidin-1-yl]-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]but-2-enedioic acid?

The canonical SMILES for (E)-2-[(2R)-2-carboxypyrrolidin-1-yl]-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]but-2-enedioic acid is CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)/C(C(=O)O)=C(/C(=O)O)N1CCC[C@@H]1C(=O)O.

What is the InChIKey of (E)-2-[(2R)-2-carboxypyrrolidin-1-yl]-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]but-2-enedioic acid?

The InChIKey is UFYMIQQMORYBJE-QDPIZYMNSA-N. The full InChI is InChI=1S/C24H30N2O9/c1-3-35-24(34)16(12-11-15-8-5-4-6-9-15)25-14(2)20(27)18(22(30)31)19(23(32)33)26-13-7-10-17(26)21(28)29/h4-6,8-9,14,16-17,25H,3,7,10-13H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)/b19-18+/t14-,16+,17-/m1/s1.

What are the key properties of (E)-2-[(2R)-2-carboxypyrrolidin-1-yl]-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]but-2-enedioic acid?

(E)-2-[(2R)-2-carboxypyrrolidin-1-yl]-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]but-2-enedioic acid has a molecular weight of 490.51 g/mol, XLogP of 1.07, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(2R)-2-carboxypyrrolidin-1-yl]-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]but-2-enedioic acid is sourced from PubChem (CID 70045946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).