2-amino-5-[[3-[2-[bis(diethylamino)phosphoryloxy]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C20H40N5O8PS — CID 10053059

About 2-amino-5-[[3-[2-[bis(diethylamino)phosphoryloxy]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[3-[2-[bis(diethylamino)phosphoryloxy]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10053059) has the molecular formula C20H40N5O8PS and a molecular weight of 541.61 g/mol. Its IUPAC name is 2-amino-5-[[3-[2-[bis(diethylamino)phosphoryloxy]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[3-[2-[bis(diethylamino)phosphoryloxy]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10053059
• Molecular Formula: C20H40N5O8PS
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.23
• IUPAC Name: 2-amino-5-[[3-[2-[bis(diethylamino)phosphoryloxy]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCN(CC)P(=O)(OCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)N(CC)CC
• InChI: InChI=1S/C20H40N5O8PS/c1-5-24(6-2)34(32,25(7-3)8-4)33-11-12-35-14-16(19(29)22-13-18(27)28)23-17(26)10-9-15(21)20(30)31/h15-16H,5-14,21H2,1-4H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)
• InChIKey: ZYXNGLDQKDFQQV-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 191.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-[2-[bis(diethylamino)phosphoryloxy]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[3-[2-[bis(diethylamino)phosphoryloxy]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 10053059) is 2-amino-5-[[3-[2-[bis(diethylamino)phosphoryloxy]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[3-[2-[bis(diethylamino)phosphoryloxy]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[3-[2-[bis(diethylamino)phosphoryloxy]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCN(CC)P(=O)(OCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)N(CC)CC.

What is the InChIKey of 2-amino-5-[[3-[2-[bis(diethylamino)phosphoryloxy]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is ZYXNGLDQKDFQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N5O8PS/c1-5-24(6-2)34(32,25(7-3)8-4)33-11-12-35-14-16(19(29)22-13-18(27)28)23-17(26)10-9-15(21)20(30)31/h15-16H,5-14,21H2,1-4H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31).

What are the key properties of 2-amino-5-[[3-[2-[bis(diethylamino)phosphoryloxy]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[3-[2-[bis(diethylamino)phosphoryloxy]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 541.61 g/mol, XLogP of 0.41, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[3-[2-[bis(diethylamino)phosphoryloxy]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10053059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).