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

C16H29N5O6S — CID 18500686

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

4-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 18500686) has the molecular formula C16H29N5O6S and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18500686
• Molecular Formula: C16H29N5O6S
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.18
• IUPAC Name: 4-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C16H29N5O6S/c1-4-7(2)12(18)15(25)19-8(3)13(23)21-10(6-28)14(24)20-9(16(26)27)5-11(17)22/h7-10,12,28H,4-6,18H2,1-3H3,(H2,17,22)(H,19,25)(H,20,24)(H,21,23)(H,26,27)
• InChIKey: JUBAHTOMKRBYEJ-UHFFFAOYSA-N
• XLogP: -2.28
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	-2.28
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 4-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (CID 18500686) is 4-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is JUBAHTOMKRBYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O6S/c1-4-7(2)12(18)15(25)19-8(3)13(23)21-10(6-28)14(24)20-9(16(26)27)5-11(17)22/h7-10,12,28H,4-6,18H2,1-3H3,(H2,17,22)(H,19,25)(H,20,24)(H,21,23)(H,26,27).

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

4-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 419.50 g/mol, XLogP of -2.28, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18500686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).