2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid

C17H31N5O9 — CID 18743325

About 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid

2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid (PubChem CID 18743325) has the molecular formula C17H31N5O9 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid
• PubChem CID: 18743325
• Molecular Formula: C17H31N5O9
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.21
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid
• SMILES: NCCCCC(NC(=O)C(CO)NC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C17H31N5O9/c18-6-2-1-3-10(15(28)21-11(17(30)31)4-5-13(25)26)20-16(29)12(8-24)22-14(27)9(19)7-23/h9-12,23-24H,1-8,18-19H2,(H,20,29)(H,21,28)(H,22,27)(H,25,26)(H,30,31)
• InChIKey: SZZCDIRSYMSQIW-UHFFFAOYSA-N
• XLogP: -4.17
• TPSA: 254.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	-4.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid (CID 18743325) is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid is NCCCCC(NC(=O)C(CO)NC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid?

The InChIKey is SZZCDIRSYMSQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O9/c18-6-2-1-3-10(15(28)21-11(17(30)31)4-5-13(25)26)20-16(29)12(8-24)22-14(27)9(19)7-23/h9-12,23-24H,1-8,18-19H2,(H,20,29)(H,21,28)(H,22,27)(H,25,26)(H,30,31).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid?

2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid has a molecular weight of 449.46 g/mol, XLogP of -4.17, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18743325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).