2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid

C15H28N4O7S — CID 18743883

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

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18743883) has the molecular formula C15H28N4O7S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18743883
• Molecular Formula: C15H28N4O7S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.17
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)C(NC(=O)C(NC(=O)C(N)CO)C(C)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C15H28N4O7S/c1-6(2)10(13(23)17-9(5-27)15(25)26)18-14(24)11(7(3)21)19-12(22)8(16)4-20/h6-11,20-21,27H,4-5,16H2,1-3H3,(H,17,23)(H,18,24)(H,19,22)(H,25,26)
• InChIKey: UDVTVRMLQCYUTA-UHFFFAOYSA-N
• XLogP: -3.19
• TPSA: 191.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	-3.19
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-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid (CID 18743883) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is UDVTVRMLQCYUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O7S/c1-6(2)10(13(23)17-9(5-27)15(25)26)18-14(24)11(7(3)21)19-12(22)8(16)4-20/h6-11,20-21,27H,4-5,16H2,1-3H3,(H,17,23)(H,18,24)(H,19,22)(H,25,26).

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

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 408.48 g/mol, XLogP of -3.19, 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-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18743883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).