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

C17H31N5O8S — CID 18260696

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

2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid (PubChem CID 18260696) has the molecular formula C17H31N5O8S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid
• PubChem CID: 18260696
• Molecular Formula: C17H31N5O8S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.19
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid
• SMILES: NCCCCC(NC(=O)C(CO)NC(=O)C(N)CS)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C17H31N5O8S/c18-6-2-1-3-10(15(27)21-11(17(29)30)4-5-13(24)25)20-16(28)12(7-23)22-14(26)9(19)8-31/h9-12,23,31H,1-8,18-19H2,(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30)
• InChIKey: WGDAOKIFUJZTLP-UHFFFAOYSA-N
• XLogP: -3.23
• TPSA: 234.17 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	465.53
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid (CID 18260696) is 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is WGDAOKIFUJZTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O8S/c18-6-2-1-3-10(15(27)21-11(17(29)30)4-5-13(24)25)20-16(28)12(7-23)22-14(26)9(19)8-31/h9-12,23,31H,1-8,18-19H2,(H,20,28)(H,21,27)(H,22,26)(H,24,25)(H,29,30).

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

2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid has a molecular weight of 465.53 g/mol, XLogP of -3.23, 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-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18260696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).