2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid

C19H28N4O6S2 — CID 18259996

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18259996) has the molecular formula C19H28N4O6S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18259996
• Molecular Formula: C19H28N4O6S2
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.15
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C19H28N4O6S2/c1-10(24)15(18(27)22-14(9-31)19(28)29)23-17(26)13(21-16(25)12(20)8-30)7-11-5-3-2-4-6-11/h2-6,10,12-15,24,30-31H,7-9,20H2,1H3,(H,21,25)(H,22,27)(H,23,26)(H,28,29)
• InChIKey: WUWVCAALIWTTLG-UHFFFAOYSA-N
• XLogP: -1.66
• TPSA: 170.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	8
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 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid (CID 18259996) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid is CC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is WUWVCAALIWTTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6S2/c1-10(24)15(18(27)22-14(9-31)19(28)29)23-17(26)13(21-16(25)12(20)8-30)7-11-5-3-2-4-6-11/h2-6,10,12-15,24,30-31H,7-9,20H2,1H3,(H,21,25)(H,22,27)(H,23,26)(H,28,29).

What are the key properties of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 472.59 g/mol, XLogP of -1.66, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18259996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).