2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid

C16H28N4O7S — CID 18750782

About 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18750782) has the molecular formula C16H28N4O7S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18750782
• Molecular Formula: C16H28N4O7S
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.17
• IUPAC Name: 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(N)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C16H28N4O7S/c1-7(21)11(17)15(25)20-5-3-4-10(20)14(24)18-9(6-28)13(23)19-12(8(2)22)16(26)27/h7-12,21-22,28H,3-6,17H2,1-2H3,(H,18,24)(H,19,23)(H,26,27)
• InChIKey: HFVSJZOBOGEIOM-UHFFFAOYSA-N
• XLogP: -2.95
• TPSA: 182.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.49
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	7
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-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid (CID 18750782) is 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(N)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is HFVSJZOBOGEIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O7S/c1-7(21)11(17)15(25)20-5-3-4-10(20)14(24)18-9(6-28)13(23)19-12(8(2)22)16(26)27/h7-12,21-22,28H,3-6,17H2,1-2H3,(H,18,24)(H,19,23)(H,26,27).

What are the key properties of 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 420.49 g/mol, XLogP of -2.95, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18750782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).