2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

C15H27N5O6S — CID 18501546

About 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18501546) has the molecular formula C15H27N5O6S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18501546
• Molecular Formula: C15H27N5O6S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.17
• IUPAC Name: 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C15H27N5O6S/c1-3-7(2)12(17)14(24)20-8(4-10(16)21)13(23)18-5-11(22)19-9(6-27)15(25)26/h7-9,12,27H,3-6,17H2,1-2H3,(H2,16,21)(H,18,23)(H,19,22)(H,20,24)(H,25,26)
• InChIKey: SNIOBRPMPIAUHS-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 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (CID 18501546) is 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

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

What are the key properties of 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic 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 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18501546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).