4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C16H28N4O9S — CID 22699071

About 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22699071) has the molecular formula C16H28N4O9S and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22699071
• Molecular Formula: C16H28N4O9S
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.16
• IUPAC Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(CS)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)O)C(=O)O
• InChI: InChI=1S/C16H28N4O9S/c1-6(21)11(19-13(25)8(17)3-4-10(23)24)15(27)18-9(5-30)14(26)20-12(7(2)22)16(28)29/h6-9,11-12,21-22,30H,3-5,17H2,1-2H3,(H,18,27)(H,19,25)(H,20,26)(H,23,24)(H,28,29)
• InChIKey: LNNAXMMSRBXYQP-UHFFFAOYSA-N
• XLogP: -3.59
• TPSA: 228.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	-3.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 22699071) is 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(CS)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)O)C(=O)O.

What is the InChIKey of 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is LNNAXMMSRBXYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O9S/c1-6(21)11(19-13(25)8(17)3-4-10(23)24)15(27)18-9(5-30)14(26)20-12(7(2)22)16(28)29/h6-9,11-12,21-22,30H,3-5,17H2,1-2H3,(H,18,27)(H,19,25)(H,20,26)(H,23,24)(H,28,29).

What are the key properties of 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 452.49 g/mol, XLogP of -3.59, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22699071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).