2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid

C14H26N4O7S2 — CID 19940541

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 19940541) has the molecular formula C14H26N4O7S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 19940541
• Molecular Formula: C14H26N4O7S2
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.12
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(O)C(N)C(=O)NC(C(=O)NC(CS)C(=O)NC(CS)C(=O)O)C(C)O
• InChI: InChI=1S/C14H26N4O7S2/c1-5(19)9(15)12(22)18-10(6(2)20)13(23)16-7(3-26)11(21)17-8(4-27)14(24)25/h5-10,19-20,26-27H,3-4,15H2,1-2H3,(H,16,23)(H,17,21)(H,18,22)(H,24,25)
• InChIKey: XISSYNSQJGRAFN-UHFFFAOYSA-N
• XLogP: -3.53
• TPSA: 191.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	-3.53
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-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 19940541) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is XISSYNSQJGRAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O7S2/c1-5(19)9(15)12(22)18-10(6(2)20)13(23)16-7(3-26)11(21)17-8(4-27)14(24)25/h5-10,19-20,26-27H,3-4,15H2,1-2H3,(H,16,23)(H,17,21)(H,18,22)(H,24,25).

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 426.52 g/mol, XLogP of -3.53, 11 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-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 19940541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).