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

C18H24AsClN4O9S — CID 10371050

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

2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-chloro-5-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10371050) has the molecular formula C18H24AsClN4O9S and a molecular weight of 582.85 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-chloro-5-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-chloro-5-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10371050
• Molecular Formula: C18H24AsClN4O9S
• Molecular Weight: 582.85 g/mol
• Exact Mass: 582.02
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-chloro-5-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)NC(CSCC(=O)Nc1cc([As](O)O)ccc1Cl)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H24AsClN4O9S/c20-10-2-1-9(19(32)33)5-12(10)23-15(26)8-34-7-13(17(29)22-6-16(27)28)24-14(25)4-3-11(21)18(30)31/h1-2,5,11,13,32-33H,3-4,6-8,21H2,(H,22,29)(H,23,26)(H,24,25)(H,27,28)(H,30,31)
• InChIKey: CMUWYFANWKPOIR-UHFFFAOYSA-N
• XLogP: -2.43
• TPSA: 228.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.85
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-chloro-5-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 10371050) is 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-chloro-5-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-chloro-5-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CSCC(=O)Nc1cc([As](O)O)ccc1Cl)C(=O)NCC(=O)O)C(=O)O.

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

The InChIKey is CMUWYFANWKPOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24AsClN4O9S/c20-10-2-1-9(19(32)33)5-12(10)23-15(26)8-34-7-13(17(29)22-6-16(27)28)24-14(25)4-3-11(21)18(30)31/h1-2,5,11,13,32-33H,3-4,6-8,21H2,(H,22,29)(H,23,26)(H,24,25)(H,27,28)(H,30,31).

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

2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-chloro-5-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 582.85 g/mol, XLogP of -2.43, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-chloro-5-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10371050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).