2-[[5-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid

C15H26N6O7S — CID 18255404

About 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid

2-[[5-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid (PubChem CID 18255404) has the molecular formula C15H26N6O7S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
• PubChem CID: 18255404
• Molecular Formula: C15H26N6O7S
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.16
• IUPAC Name: 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C15H26N6O7S/c1-6(15(27)28)19-13(25)8(2-3-10(17)22)20-14(26)9(4-11(18)23)21-12(24)7(16)5-29/h6-9,29H,2-5,16H2,1H3,(H2,17,22)(H2,18,23)(H,19,25)(H,20,26)(H,21,24)(H,27,28)
• InChIKey: VDHDMVLRBGMFPX-UHFFFAOYSA-N
• XLogP: -4.06
• TPSA: 236.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.48
LogP ≤ 5	-4.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid (CID 18255404) is 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

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

What is the InChIKey of 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

The InChIKey is VDHDMVLRBGMFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O7S/c1-6(15(27)28)19-13(25)8(2-3-10(17)22)20-14(26)9(4-11(18)23)21-12(24)7(16)5-29/h6-9,29H,2-5,16H2,1H3,(H2,17,22)(H2,18,23)(H,19,25)(H,20,26)(H,21,24)(H,27,28).

What are the key properties of 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

2-[[5-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid has a molecular weight of 434.48 g/mol, XLogP of -4.06, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid is sourced from PubChem (CID 18255404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).