2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

C11H20N4O6S — CID 18491179

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18491179) has the molecular formula C11H20N4O6S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18491179
• Molecular Formula: C11H20N4O6S
• Molecular Weight: 336.37 g/mol
• Exact Mass: 336.11
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(O)C(NC(=O)CN)C(=O)NCC(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C11H20N4O6S/c1-5(16)9(15-7(17)2-12)10(19)13-3-8(18)14-6(4-22)11(20)21/h5-6,9,16,22H,2-4,12H2,1H3,(H,13,19)(H,14,18)(H,15,17)(H,20,21)
• InChIKey: DXRUXWIUMMRIDO-UHFFFAOYSA-N
• XLogP: -3.57
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	336.37
LogP ≤ 5	-3.57
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-hydroxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (CID 18491179) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is DXRUXWIUMMRIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O6S/c1-5(16)9(15-7(17)2-12)10(19)13-3-8(18)14-6(4-22)11(20)21/h5-6,9,16,22H,2-4,12H2,1H3,(H,13,19)(H,14,18)(H,15,17)(H,20,21).

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

2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 336.37 g/mol, XLogP of -3.57, 9 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-hydroxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18491179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).