5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid

C17H31N5O6S — CID 22702543

About 5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 22702543) has the molecular formula C17H31N5O6S and a molecular weight of 433.53 g/mol. Its IUPAC name is 5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 22702543
• Molecular Formula: C17H31N5O6S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.20
• IUPAC Name: 5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C17H31N5O6S/c1-8(2)6-10(18)15(25)20-9(3)14(24)22-12(7-29)16(26)21-11(17(27)28)4-5-13(19)23/h8-12,29H,4-7,18H2,1-3H3,(H2,19,23)(H,20,25)(H,21,26)(H,22,24)(H,27,28)
• InChIKey: PHBVEPZAZCOTGF-UHFFFAOYSA-N
• XLogP: -1.89
• TPSA: 193.71 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	433.53
LogP ≤ 5	-1.89
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 5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (CID 22702543) is 5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is CC(C)CC(N)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is PHBVEPZAZCOTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O6S/c1-8(2)6-10(18)15(25)20-9(3)14(24)22-12(7-29)16(26)21-11(17(27)28)4-5-13(19)23/h8-12,29H,4-7,18H2,1-3H3,(H2,19,23)(H,20,25)(H,21,26)(H,22,24)(H,27,28).

What are the key properties of 5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 433.53 g/mol, XLogP of -1.89, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22702543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).