2-amino-5-[[3-[(E)-2-[benzylsulfanyl(methoxy)phosphoryl]ethenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C20H28N3O8PS2 — CID 155404135

About 2-amino-5-[[3-[(E)-2-[benzylsulfanyl(methoxy)phosphoryl]ethenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[3-[(E)-2-[benzylsulfanyl(methoxy)phosphoryl]ethenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 155404135) has the molecular formula C20H28N3O8PS2 and a molecular weight of 533.57 g/mol. Its IUPAC name is 2-amino-5-[[3-[(E)-2-[benzylsulfanyl(methoxy)phosphoryl]ethenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[3-[(E)-2-[benzylsulfanyl(methoxy)phosphoryl]ethenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 155404135
• Molecular Formula: C20H28N3O8PS2
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.11
• IUPAC Name: 2-amino-5-[[3-[(E)-2-[benzylsulfanyl(methoxy)phosphoryl]ethenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: COP(=O)(/C=C/SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)SCc1ccccc1
• InChI: InChI=1S/C20H28N3O8PS2/c1-31-32(30,34-12-14-5-3-2-4-6-14)9-10-33-13-16(19(27)22-11-18(25)26)23-17(24)8-7-15(21)20(28)29/h2-6,9-10,15-16H,7-8,11-13,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/b10-9+
• InChIKey: ZAWAYUUGXDSCSZ-MDZDMXLPSA-N
• XLogP: 1.84
• TPSA: 185.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-[(E)-2-[benzylsulfanyl(methoxy)phosphoryl]ethenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[3-[(E)-2-[benzylsulfanyl(methoxy)phosphoryl]ethenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 155404135) is 2-amino-5-[[3-[(E)-2-[benzylsulfanyl(methoxy)phosphoryl]ethenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[3-[(E)-2-[benzylsulfanyl(methoxy)phosphoryl]ethenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[3-[(E)-2-[benzylsulfanyl(methoxy)phosphoryl]ethenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is COP(=O)(/C=C/SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)SCc1ccccc1.

What is the InChIKey of 2-amino-5-[[3-[(E)-2-[benzylsulfanyl(methoxy)phosphoryl]ethenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is ZAWAYUUGXDSCSZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H28N3O8PS2/c1-31-32(30,34-12-14-5-3-2-4-6-14)9-10-33-13-16(19(27)22-11-18(25)26)23-17(24)8-7-15(21)20(28)29/h2-6,9-10,15-16H,7-8,11-13,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/b10-9+.

What are the key properties of 2-amino-5-[[3-[(E)-2-[benzylsulfanyl(methoxy)phosphoryl]ethenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[3-[(E)-2-[benzylsulfanyl(methoxy)phosphoryl]ethenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 533.57 g/mol, XLogP of 1.84, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[3-[(E)-2-[benzylsulfanyl(methoxy)phosphoryl]ethenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155404135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).