2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid

C19H27N5O6S — CID 18233467

About 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18233467) has the molecular formula C19H27N5O6S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18233467
• Molecular Formula: C19H27N5O6S
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.17
• IUPAC Name: 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H27N5O6S/c1-10(20)16(26)22-12(8-15(21)25)17(27)24-14(9-31)18(28)23-13(19(29)30)7-11-5-3-2-4-6-11/h2-6,10,12-14,31H,7-9,20H2,1H3,(H2,21,25)(H,22,26)(H,23,28)(H,24,27)(H,29,30)
• InChIKey: DVQWJMKGDOXSHC-UHFFFAOYSA-N
• XLogP: -2.08
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	7
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 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (CID 18233467) is 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid is CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is DVQWJMKGDOXSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O6S/c1-10(20)16(26)22-12(8-15(21)25)17(27)24-14(9-31)18(28)23-13(19(29)30)7-11-5-3-2-4-6-11/h2-6,10,12-14,31H,7-9,20H2,1H3,(H2,21,25)(H,22,26)(H,23,28)(H,24,27)(H,29,30).

What are the key properties of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 453.52 g/mol, XLogP of -2.08, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18233467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).