2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

C16H28N4O8S — CID 18248439

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

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (PubChem CID 18248439) has the molecular formula C16H28N4O8S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18248439
• Molecular Formula: C16H28N4O8S
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.16
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(NC(=O)C(CS)NC(=O)C(N)CC(=O)O)C(C)O)C(=O)O
• InChI: InChI=1S/C16H28N4O8S/c1-6(2)11(16(27)28)19-15(26)12(7(3)21)20-14(25)9(5-29)18-13(24)8(17)4-10(22)23/h6-9,11-12,21,29H,4-5,17H2,1-3H3,(H,18,24)(H,19,26)(H,20,25)(H,22,23)(H,27,28)
• InChIKey: BGVXWIMIHQIFLN-UHFFFAOYSA-N
• XLogP: -2.71
• TPSA: 208.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	-2.71
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-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (CID 18248439) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is BGVXWIMIHQIFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O8S/c1-6(2)11(16(27)28)19-15(26)12(7(3)21)20-14(25)9(5-29)18-13(24)8(17)4-10(22)23/h6-9,11-12,21,29H,4-5,17H2,1-3H3,(H,18,24)(H,19,26)(H,20,25)(H,22,23)(H,27,28).

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

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 436.49 g/mol, XLogP of -2.71, 12 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-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18248439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).