5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-[2-chloro-5-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyl-4-oxohexanoic acid

C20H27AsClN3O8S — CID 159921374

About 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-[2-chloro-5-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyl-4-oxohexanoic acid

5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-[2-chloro-5-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyl-4-oxohexanoic acid (PubChem CID 159921374) has the molecular formula C20H27AsClN3O8S and a molecular weight of 579.89 g/mol. Its IUPAC name is 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-[2-chloro-5-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyl-4-oxohexanoic acid.

Molecular Properties

• Compound Name: 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-[2-chloro-5-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyl-4-oxohexanoic acid
• PubChem CID: 159921374
• Molecular Formula: C20H27AsClN3O8S
• Molecular Weight: 579.89 g/mol
• Exact Mass: 579.04
• IUPAC Name: 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-[2-chloro-5-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyl-4-oxohexanoic acid
• SMILES: C[As](O)c1ccc(Cl)c(NC(=O)CSCC(NC(=O)CCC(N)C(=O)O)C(=O)CCC(=O)O)c1
• InChI: InChI=1S/C20H27AsClN3O8S/c1-21(33)11-2-3-12(22)14(8-11)24-18(28)10-34-9-15(16(26)5-7-19(29)30)25-17(27)6-4-13(23)20(31)32/h2-3,8,13,15,33H,4-7,9-10,23H2,1H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32)
• InChIKey: HJMYFKTYMLHBEM-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 196.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.89
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-[2-chloro-5-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyl-4-oxohexanoic acid?

The IUPAC name of 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-[2-chloro-5-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyl-4-oxohexanoic acid (CID 159921374) is 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-[2-chloro-5-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyl-4-oxohexanoic acid.

What is the SMILES notation for 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-[2-chloro-5-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyl-4-oxohexanoic acid?

The canonical SMILES for 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-[2-chloro-5-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyl-4-oxohexanoic acid is C[As](O)c1ccc(Cl)c(NC(=O)CSCC(NC(=O)CCC(N)C(=O)O)C(=O)CCC(=O)O)c1.

What is the InChIKey of 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-[2-chloro-5-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyl-4-oxohexanoic acid?

The InChIKey is HJMYFKTYMLHBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27AsClN3O8S/c1-21(33)11-2-3-12(22)14(8-11)24-18(28)10-34-9-15(16(26)5-7-19(29)30)25-17(27)6-4-13(23)20(31)32/h2-3,8,13,15,33H,4-7,9-10,23H2,1H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32).

What are the key properties of 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-[2-chloro-5-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyl-4-oxohexanoic acid?

5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-[2-chloro-5-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyl-4-oxohexanoic acid has a molecular weight of 579.89 g/mol, XLogP of -0.06, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-[2-chloro-5-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyl-4-oxohexanoic acid is sourced from PubChem (CID 159921374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).