1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C22H32N4O6S — CID 19951998

About 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19951998) has the molecular formula C22H32N4O6S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 19951998
• Molecular Formula: C22H32N4O6S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.20
• IUPAC Name: 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C(NC(=O)C(CS)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C22H32N4O6S/c1-12(2)18(21(30)26-9-3-4-17(26)22(31)32)25-20(29)16(11-33)24-19(28)15(23)10-13-5-7-14(27)8-6-13/h5-8,12,15-18,27,33H,3-4,9-11,23H2,1-2H3,(H,24,28)(H,25,29)(H,31,32)
• InChIKey: GYQMLQZMBOGDOJ-UHFFFAOYSA-N
• XLogP: -0.11
• TPSA: 162.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 19951998) is 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)C(NC(=O)C(CS)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is GYQMLQZMBOGDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6S/c1-12(2)18(21(30)26-9-3-4-17(26)22(31)32)25-20(29)16(11-33)24-19(28)15(23)10-13-5-7-14(27)8-6-13/h5-8,12,15-18,27,33H,3-4,9-11,23H2,1-2H3,(H,24,28)(H,25,29)(H,31,32).

What are the key properties of 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 480.59 g/mol, XLogP of -0.11, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19951998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).