(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid

C28H36FN3O5 — CID 23647137

About (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid

(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid (PubChem CID 23647137) has the molecular formula C28H36FN3O5 and a molecular weight of 513.61 g/mol. Its IUPAC name is (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid
• PubChem CID: 23647137
• Molecular Formula: C28H36FN3O5
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.26
• IUPAC Name: (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid
• SMILES: Cc1ccc(F)cc1C[C@@H](N)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(O[C@H](C(=O)O)C(C)C)cc1
• InChI: InChI=1S/C28H36FN3O5/c1-17(2)26(28(35)36)37-23-10-7-19(8-11-23)16-31-27(34)24-5-4-12-32(24)25(33)15-22(30)14-20-13-21(29)9-6-18(20)3/h6-11,13,17,22,24,26H,4-5,12,14-16,30H2,1-3H3,(H,31,34)(H,35,36)/t22-,24+,26+/m1/s1
• InChIKey: KQCGWLCCELPMEF-CWDLOFLHSA-N
• XLogP: 3.19
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid (CID 23647137) is (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid is Cc1ccc(F)cc1C[C@@H](N)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(O[C@H](C(=O)O)C(C)C)cc1.

What is the InChIKey of (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid?

The InChIKey is KQCGWLCCELPMEF-CWDLOFLHSA-N. The full InChI is InChI=1S/C28H36FN3O5/c1-17(2)26(28(35)36)37-23-10-7-19(8-11-23)16-31-27(34)24-5-4-12-32(24)25(33)15-22(30)14-20-13-21(29)9-6-18(20)3/h6-11,13,17,22,24,26H,4-5,12,14-16,30H2,1-3H3,(H,31,34)(H,35,36)/t22-,24+,26+/m1/s1.

What are the key properties of (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid?

(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid has a molecular weight of 513.61 g/mol, XLogP of 3.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid is sourced from PubChem (CID 23647137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).