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

C21H29N5O7S — CID 19950900

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

1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19950900) has the molecular formula C21H29N5O7S and a molecular weight of 495.56 g/mol. Its IUPAC name is 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 19950900
• Molecular Formula: C21H29N5O7S
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.18
• IUPAC Name: 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(=O)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C21H29N5O7S/c22-13(8-11-3-5-12(27)6-4-11)18(29)24-14(9-17(23)28)19(30)25-15(10-34)20(31)26-7-1-2-16(26)21(32)33/h3-6,13-16,27,34H,1-2,7-10,22H2,(H2,23,28)(H,24,29)(H,25,30)(H,32,33)
• InChIKey: DUXLHHFHNMKTKE-UHFFFAOYSA-N
• XLogP: -1.89
• TPSA: 205.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 19950900) is 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is DUXLHHFHNMKTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O7S/c22-13(8-11-3-5-12(27)6-4-11)18(29)24-14(9-17(23)28)19(30)25-15(10-34)20(31)26-7-1-2-16(26)21(32)33/h3-6,13-16,27,34H,1-2,7-10,22H2,(H2,23,28)(H,24,29)(H,25,30)(H,32,33).

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

1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 495.56 g/mol, XLogP of -1.89, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19950900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).