2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C22H32N4O6 — CID 22705517

About 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 22705517) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 22705517
• Molecular Formula: C22H32N4O6
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.23
• IUPAC Name: 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)CC(N)C(=O)NCC(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C22H32N4O6/c1-13(2)10-16(23)20(29)24-12-19(28)26-9-3-4-18(26)21(30)25-17(22(31)32)11-14-5-7-15(27)8-6-14/h5-8,13,16-18,27H,3-4,9-12,23H2,1-2H3,(H,24,29)(H,25,30)(H,31,32)
• InChIKey: XSOVRWAAYZOMST-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 22705517) is 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)CC(N)C(=O)NCC(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is XSOVRWAAYZOMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6/c1-13(2)10-16(23)20(29)24-12-19(28)26-9-3-4-18(26)21(30)25-17(22(31)32)11-14-5-7-15(27)8-6-14/h5-8,13,16-18,27H,3-4,9-12,23H2,1-2H3,(H,24,29)(H,25,30)(H,31,32).

What are the key properties of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 448.52 g/mol, XLogP of -0.02, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 22705517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).