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

C12H22N4O6S — CID 18491040

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

2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (PubChem CID 18491040) has the molecular formula C12H22N4O6S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• PubChem CID: 18491040
• Molecular Formula: C12H22N4O6S
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.13
• IUPAC Name: 2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• SMILES: CC(NC(=O)C(NC(=O)CN)C(C)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C12H22N4O6S/c1-5(10(19)15-7(4-23)12(21)22)14-11(20)9(6(2)17)16-8(18)3-13/h5-7,9,17,23H,3-4,13H2,1-2H3,(H,14,20)(H,15,19)(H,16,18)(H,21,22)
• InChIKey: FVHQLIBNPHYUCT-UHFFFAOYSA-N
• XLogP: -3.19
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.40
LogP ≤ 5	-3.19
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]propanoylamino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (CID 18491040) is 2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is FVHQLIBNPHYUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O6S/c1-5(10(19)15-7(4-23)12(21)22)14-11(20)9(6(2)17)16-8(18)3-13/h5-7,9,17,23H,3-4,13H2,1-2H3,(H,14,20)(H,15,19)(H,16,18)(H,21,22).

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

2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 350.40 g/mol, XLogP of -3.19, 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]propanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18491040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).