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

C17H28N4O10S — CID 18264372

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

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (PubChem CID 18264372) has the molecular formula C17H28N4O10S and a molecular weight of 480.50 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
• PubChem CID: 18264372
• Molecular Formula: C17H28N4O10S
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.15
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
• SMILES: CC(O)C(NC(=O)C(CS)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C17H28N4O10S/c1-7(22)13(16(29)19-9(17(30)31)3-5-12(25)26)21-15(28)10(6-32)20-14(27)8(18)2-4-11(23)24/h7-10,13,22,32H,2-6,18H2,1H3,(H,19,29)(H,20,27)(H,21,28)(H,23,24)(H,25,26)(H,30,31)
• InChIKey: JPFNSQRHBZRWDO-UHFFFAOYSA-N
• XLogP: -3.11
• TPSA: 245.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.50
LogP ≤ 5	-3.11
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-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (CID 18264372) is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is JPFNSQRHBZRWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O10S/c1-7(22)13(16(29)19-9(17(30)31)3-5-12(25)26)21-15(28)10(6-32)20-14(27)8(18)2-4-11(23)24/h7-10,13,22,32H,2-6,18H2,1H3,(H,19,29)(H,20,27)(H,21,28)(H,23,24)(H,25,26)(H,30,31).

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

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid has a molecular weight of 480.50 g/mol, XLogP of -3.11, 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-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18264372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).