2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid

C16H30N4O7S — CID 18747089

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18747089) has the molecular formula C16H30N4O7S and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18747089
• Molecular Formula: C16H30N4O7S
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.18
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(C)C(NC(=O)C(CS)NC(=O)C(N)C(C)O)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C16H30N4O7S/c1-6(2)11(15(25)20-12(8(4)22)16(26)27)19-13(23)9(5-28)18-14(24)10(17)7(3)21/h6-12,21-22,28H,5,17H2,1-4H3,(H,18,24)(H,19,23)(H,20,25)(H,26,27)
• InChIKey: UIIZSJRKBLNSAY-UHFFFAOYSA-N
• XLogP: -2.80
• TPSA: 191.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.50
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid (CID 18747089) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid.

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

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

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

The InChIKey is UIIZSJRKBLNSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O7S/c1-6(2)11(15(25)20-12(8(4)22)16(26)27)19-13(23)9(5-28)18-14(24)10(17)7(3)21/h6-12,21-22,28H,5,17H2,1-4H3,(H,18,24)(H,19,23)(H,20,25)(H,26,27).

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 422.50 g/mol, XLogP of -2.80, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18747089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).