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

C15H27N5O6S — CID 18486537

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

4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 18486537) has the molecular formula C15H27N5O6S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18486537
• Molecular Formula: C15H27N5O6S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.17
• IUPAC Name: 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CC(NC(=O)C(CS)NC(=O)CN)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C15H27N5O6S/c1-7(2)3-8(13(23)20-9(15(25)26)4-11(17)21)19-14(24)10(6-27)18-12(22)5-16/h7-10,27H,3-6,16H2,1-2H3,(H2,17,21)(H,18,22)(H,19,24)(H,20,23)(H,25,26)
• InChIKey: PDLLQHGWJTUBSA-UHFFFAOYSA-N
• XLogP: -2.66
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	-2.66
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-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 18486537) is 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is PDLLQHGWJTUBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O6S/c1-7(2)3-8(13(23)20-9(15(25)26)4-11(17)21)19-14(24)10(6-27)18-12(22)5-16/h7-10,27H,3-6,16H2,1-2H3,(H2,17,21)(H,18,22)(H,19,24)(H,20,23)(H,25,26).

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

4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 405.48 g/mol, XLogP of -2.66, 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-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18486537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).