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

C13H24N4O5S2 — CID 18492317

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

2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18492317) has the molecular formula C13H24N4O5S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18492317
• Molecular Formula: C13H24N4O5S2
• Molecular Weight: 380.49 g/mol
• Exact Mass: 380.12
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)C(NC(=O)CN)C(=O)NC(CS)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C13H24N4O5S2/c1-6(2)10(17-9(18)3-14)12(20)15-7(4-23)11(19)16-8(5-24)13(21)22/h6-8,10,23-24H,3-5,14H2,1-2H3,(H,15,20)(H,16,19)(H,17,18)(H,21,22)
• InChIKey: UYKTWHYHCRDCJG-UHFFFAOYSA-N
• XLogP: -2.00
• TPSA: 150.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	-2.00
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-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 18492317) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is UYKTWHYHCRDCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O5S2/c1-6(2)10(17-9(18)3-14)12(20)15-7(4-23)11(19)16-8(5-24)13(21)22/h6-8,10,23-24H,3-5,14H2,1-2H3,(H,15,20)(H,16,19)(H,17,18)(H,21,22).

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

2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 380.49 g/mol, XLogP of -2.00, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18492317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).