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

C18H26N4O5S2 — CID 18259677

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

2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (PubChem CID 18259677) has the molecular formula C18H26N4O5S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• PubChem CID: 18259677
• Molecular Formula: C18H26N4O5S2
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.13
• IUPAC Name: 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• SMILES: CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C18H26N4O5S2/c1-10(15(23)22-14(9-29)18(26)27)20-17(25)13(21-16(24)12(19)8-28)7-11-5-3-2-4-6-11/h2-6,10,12-14,28-29H,7-9,19H2,1H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)
• InChIKey: OJNAPWFGKDZDLR-UHFFFAOYSA-N
• XLogP: -1.03
• TPSA: 150.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	-1.03
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-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (CID 18259677) is 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

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

The canonical SMILES for 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is CC(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]propanoylamino]-3-sulfanylpropanoic acid?

The InChIKey is OJNAPWFGKDZDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5S2/c1-10(15(23)22-14(9-29)18(26)27)20-17(25)13(21-16(24)12(19)8-28)7-11-5-3-2-4-6-11/h2-6,10,12-14,28-29H,7-9,19H2,1H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27).

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

2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 442.56 g/mol, XLogP of -1.03, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18259677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).