2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid

C14H25N5O6S — CID 18485920

About 2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18485920) has the molecular formula C14H25N5O6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18485920
• Molecular Formula: C14H25N5O6S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.15
• IUPAC Name: 2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)C(NC(=O)C(CC(N)=O)NC(=O)CN)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C14H25N5O6S/c1-6(2)11(13(23)18-8(5-26)14(24)25)19-12(22)7(3-9(16)20)17-10(21)4-15/h6-8,11,26H,3-5,15H2,1-2H3,(H2,16,20)(H,17,21)(H,18,23)(H,19,22)(H,24,25)
• InChIKey: FGWOOPBIVYVENO-UHFFFAOYSA-N
• XLogP: -3.05
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	-3.05
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-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid (CID 18485920) is 2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is FGWOOPBIVYVENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O6S/c1-6(2)11(13(23)18-8(5-26)14(24)25)19-12(22)7(3-9(16)20)17-10(21)4-15/h6-8,11,26H,3-5,15H2,1-2H3,(H2,16,20)(H,17,21)(H,18,23)(H,19,22)(H,24,25).

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

2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 391.45 g/mol, XLogP of -3.05, 11 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-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18485920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).