3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

C12H20N4O7S2 — CID 18486020

About 3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18486020) has the molecular formula C12H20N4O7S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18486020
• Molecular Formula: C12H20N4O7S2
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.08
• IUPAC Name: 3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NCC(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C12H20N4O7S2/c13-2-8(17)14-5(1-9(18)19)10(20)15-6(3-24)11(21)16-7(4-25)12(22)23/h5-7,24-25H,1-4,13H2,(H,14,17)(H,15,20)(H,16,21)(H,18,19)(H,22,23)
• InChIKey: DIJHROGJSVMVLU-UHFFFAOYSA-N
• XLogP: -3.18
• TPSA: 187.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	-3.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (CID 18486020) is 3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is NCC(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is DIJHROGJSVMVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O7S2/c13-2-8(17)14-5(1-9(18)19)10(20)15-6(3-24)11(21)16-7(4-25)12(22)23/h5-7,24-25H,1-4,13H2,(H,14,17)(H,15,20)(H,16,21)(H,18,19)(H,22,23).

What are the key properties of 3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 396.45 g/mol, XLogP of -3.18, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18486020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).