2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C24H30N4O5S2 — CID 18256354

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18256354) has the molecular formula C24H30N4O5S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18256354
• Molecular Formula: C24H30N4O5S2
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.17
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: NC(CS)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C24H30N4O5S2/c25-17(13-34)21(29)28-20(14-35)23(31)26-18(11-15-7-3-1-4-8-15)22(30)27-19(24(32)33)12-16-9-5-2-6-10-16/h1-10,17-20,34-35H,11-14,25H2,(H,26,31)(H,27,30)(H,28,29)(H,32,33)
• InChIKey: HYFHHROOSGAWEQ-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 150.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	0.20
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-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 18256354) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

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

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

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

The InChIKey is HYFHHROOSGAWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S2/c25-17(13-34)21(29)28-20(14-35)23(31)26-18(11-15-7-3-1-4-8-15)22(30)27-19(24(32)33)12-16-9-5-2-6-10-16/h1-10,17-20,34-35H,11-14,25H2,(H,26,31)(H,27,30)(H,28,29)(H,32,33).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 518.66 g/mol, XLogP of 0.20, 13 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-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18256354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).