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

C20H38N4O5S2 — CID 18502394

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18502394) has the molecular formula C20H38N4O5S2 and a molecular weight of 478.68 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18502394
• Molecular Formula: C20H38N4O5S2
• Molecular Weight: 478.68 g/mol
• Exact Mass: 478.23
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CS)C(=O)NC(C(=O)NC(CCSC)C(=O)O)C(C)CC
• InChI: InChI=1S/C20H38N4O5S2/c1-6-11(3)15(21)18(26)23-14(10-30)17(25)24-16(12(4)7-2)19(27)22-13(20(28)29)8-9-31-5/h11-16,30H,6-10,21H2,1-5H3,(H,22,27)(H,23,26)(H,24,25)(H,28,29)
• InChIKey: LSHNICUQTFLSEJ-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 150.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.68
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	6
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-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18502394) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

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

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

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

The InChIKey is LSHNICUQTFLSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O5S2/c1-6-11(3)15(21)18(26)23-14(10-30)17(25)24-16(12(4)7-2)19(27)22-13(20(28)29)8-9-31-5/h11-16,30H,6-10,21H2,1-5H3,(H,22,27)(H,23,26)(H,24,25)(H,28,29).

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 478.68 g/mol, XLogP of 0.63, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18502394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).