(2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

C26H33N3O4 — CID 157022626

About (2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

(2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (PubChem CID 157022626) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is (2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
• PubChem CID: 157022626
• Molecular Formula: C26H33N3O4
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.25
• IUPAC Name: (2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
• SMILES: O=C(O)C(Cc1ccccc1Nc1cccc(C[C@H](C(=O)O)[C@H]2CCNC2)c1)[C@H]1CCNC1
• InChI: InChI=1S/C26H33N3O4/c30-25(31)22(19-8-10-27-15-19)13-17-4-3-6-21(12-17)29-24-7-2-1-5-18(24)14-23(26(32)33)20-9-11-28-16-20/h1-7,12,19-20,22-23,27-29H,8-11,13-16H2,(H,30,31)(H,32,33)/t19-,20-,22-,23?/m0/s1
• InChIKey: UTLGCCKZXMEHNJ-ZTRIIVCMSA-N
• XLogP: 3.14
• TPSA: 110.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?

The IUPAC name of (2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (CID 157022626) is (2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.

What is the SMILES notation for (2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?

The canonical SMILES for (2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is O=C(O)C(Cc1ccccc1Nc1cccc(C[C@H](C(=O)O)[C@H]2CCNC2)c1)[C@H]1CCNC1.

What is the InChIKey of (2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?

The InChIKey is UTLGCCKZXMEHNJ-ZTRIIVCMSA-N. The full InChI is InChI=1S/C26H33N3O4/c30-25(31)22(19-8-10-27-15-19)13-17-4-3-6-21(12-17)29-24-7-2-1-5-18(24)14-23(26(32)33)20-9-11-28-16-20/h1-7,12,19-20,22-23,27-29H,8-11,13-16H2,(H,30,31)(H,32,33)/t19-,20-,22-,23?/m0/s1.

What are the key properties of (2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?

(2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid has a molecular weight of 451.57 g/mol, XLogP of 3.14, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 157022626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).