2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

C16H26N4O10S — CID 18260576

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (PubChem CID 18260576) has the molecular formula C16H26N4O10S and a molecular weight of 466.47 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
• PubChem CID: 18260576
• Molecular Formula: C16H26N4O10S
• Molecular Weight: 466.47 g/mol
• Exact Mass: 466.14
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
• SMILES: NC(CS)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C16H26N4O10S/c17-7(6-31)13(26)20-10(5-21)15(28)18-8(1-3-11(22)23)14(27)19-9(16(29)30)2-4-12(24)25/h7-10,21,31H,1-6,17H2,(H,18,28)(H,19,27)(H,20,26)(H,22,23)(H,24,25)(H,29,30)
• InChIKey: VHUNYDFKFYOWPF-UHFFFAOYSA-N
• XLogP: -3.50
• TPSA: 245.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.47
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (CID 18260576) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is NC(CS)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The InChIKey is VHUNYDFKFYOWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O10S/c17-7(6-31)13(26)20-10(5-21)15(28)18-8(1-3-11(22)23)14(27)19-9(16(29)30)2-4-12(24)25/h7-10,21,31H,1-6,17H2,(H,18,28)(H,19,27)(H,20,26)(H,22,23)(H,24,25)(H,29,30).

What are the key properties of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid has a molecular weight of 466.47 g/mol, XLogP of -3.50, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18260576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).