2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid

C17H34N2O8S2 — CID 21026800

About 2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid

2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid (PubChem CID 21026800) has the molecular formula C17H34N2O8S2 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid
• PubChem CID: 21026800
• Molecular Formula: C17H34N2O8S2
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.18
• IUPAC Name: 2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid
• SMILES: CCC(O)COCCCCOCC(O)CNC(CSSCC(N)C(=O)O)C(=O)O
• InChI: InChI=1S/C17H34N2O8S2/c1-2-12(20)8-26-5-3-4-6-27-9-13(21)7-19-15(17(24)25)11-29-28-10-14(18)16(22)23/h12-15,19-21H,2-11,18H2,1H3,(H,22,23)(H,24,25)
• InChIKey: IEMXHFPEPANHQC-UHFFFAOYSA-N
• XLogP: -0.23
• TPSA: 171.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid?

The IUPAC name of 2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid (CID 21026800) is 2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid.

What is the SMILES notation for 2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid?

The canonical SMILES for 2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid is CCC(O)COCCCCOCC(O)CNC(CSSCC(N)C(=O)O)C(=O)O.

What is the InChIKey of 2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid?

The InChIKey is IEMXHFPEPANHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O8S2/c1-2-12(20)8-26-5-3-4-6-27-9-13(21)7-19-15(17(24)25)11-29-28-10-14(18)16(22)23/h12-15,19-21H,2-11,18H2,1H3,(H,22,23)(H,24,25).

What are the key properties of 2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid?

2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid has a molecular weight of 458.60 g/mol, XLogP of -0.23, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 21026800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).