2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C18H34N4O5S2 — CID 18256271

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 18256271) has the molecular formula C18H34N4O5S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18256271
• Molecular Formula: C18H34N4O5S2
• Molecular Weight: 450.63 g/mol
• Exact Mass: 450.20
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CS)NC(=O)C(N)CS)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C18H34N4O5S2/c1-5-10(4)14(17(25)20-12(18(26)27)6-9(2)3)22-16(24)13(8-29)21-15(23)11(19)7-28/h9-14,28-29H,5-8,19H2,1-4H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27)
• InChIKey: OKGXJNAJEHECCK-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 150.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.63
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-methylpentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 18256271) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CCC(C)C(NC(=O)C(CS)NC(=O)C(N)CS)C(=O)NC(CC(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is OKGXJNAJEHECCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O5S2/c1-5-10(4)14(17(25)20-12(18(26)27)6-9(2)3)22-16(24)13(8-29)21-15(23)11(19)7-28/h9-14,28-29H,5-8,19H2,1-4H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27).

What are the key properties of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 450.63 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-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18256271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).