2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid

C18H27AsN4O9S — CID 142891258

About 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 142891258) has the molecular formula C18H27AsN4O9S and a molecular weight of 550.42 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 142891258
• Molecular Formula: C18H27AsN4O9S
• Molecular Weight: 550.42 g/mol
• Exact Mass: 550.07
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)NC(CSCC(=O)Nc1ccccc1[As](O)O)C(O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H27AsN4O9S/c20-11(18(29)30)5-6-14(24)23-13(17(28)21-7-16(26)27)8-33-9-15(25)22-12-4-2-1-3-10(12)19(31)32/h1-4,11,13,17,21,28,31-32H,5-9,20H2,(H,22,25)(H,23,24)(H,26,27)(H,29,30)
• InChIKey: FJHHRCNPYOYNNL-UHFFFAOYSA-N
• XLogP: -3.29
• TPSA: 231.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.42
LogP ≤ 5	-3.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid (CID 142891258) is 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CSCC(=O)Nc1ccccc1[As](O)O)C(O)NCC(=O)O)C(=O)O.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is FJHHRCNPYOYNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27AsN4O9S/c20-11(18(29)30)5-6-14(24)23-13(17(28)21-7-16(26)27)8-33-9-15(25)22-12-4-2-1-3-10(12)19(31)32/h1-4,11,13,17,21,28,31-32H,5-9,20H2,(H,22,25)(H,23,24)(H,26,27)(H,29,30).

What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 550.42 g/mol, XLogP of -3.29, 15 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 142891258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).