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

C19H36N4O6S — CID 18261060

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 18261060) has the molecular formula C19H36N4O6S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18261060
• Molecular Formula: C19H36N4O6S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.24
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(NC(=O)C(N)CS)C(C)O)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C19H36N4O6S/c1-6-10(4)14(17(26)21-13(19(28)29)7-9(2)3)22-18(27)15(11(5)24)23-16(25)12(20)8-30/h9-15,24,30H,6-8,20H2,1-5H3,(H,21,26)(H,22,27)(H,23,25)(H,28,29)
• InChIKey: GAKOSNYQHBMBKN-UHFFFAOYSA-N
• XLogP: -0.74
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	-0.74
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-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 18261060) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

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

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

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

The InChIKey is GAKOSNYQHBMBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O6S/c1-6-10(4)14(17(26)21-13(19(28)29)7-9(2)3)22-18(27)15(11(5)24)23-16(25)12(20)8-30/h9-15,24,30H,6-8,20H2,1-5H3,(H,21,26)(H,22,27)(H,23,25)(H,28,29).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 448.59 g/mol, XLogP of -0.74, 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-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18261060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).