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

C21H32N4O5S2 — CID 18259857

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18259857) has the molecular formula C21H32N4O5S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18259857
• Molecular Formula: C21H32N4O5S2
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.18
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C21H32N4O5S2/c1-3-12(2)17(20(28)24-16(11-32)21(29)30)25-19(27)15(23-18(26)14(22)10-31)9-13-7-5-4-6-8-13/h4-8,12,14-17,31-32H,3,9-11,22H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)(H,29,30)
• InChIKey: WFYCLOLIWHCQRD-UHFFFAOYSA-N
• XLogP: 0.00
• TPSA: 150.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	0.00
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]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (CID 18259857) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid is CCC(C)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-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is WFYCLOLIWHCQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5S2/c1-3-12(2)17(20(28)24-16(11-32)21(29)30)25-19(27)15(23-18(26)14(22)10-31)9-13-7-5-4-6-8-13/h4-8,12,14-17,31-32H,3,9-11,22H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)(H,29,30).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 484.64 g/mol, XLogP of 0.00, 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-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18259857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).