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

C16H28N4O8 — CID 18751000

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

2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18751000) has the molecular formula C16H28N4O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18751000
• Molecular Formula: C16H28N4O8
• Molecular Weight: 404.42 g/mol
• Exact Mass: 404.19
• IUPAC Name: 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(N)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C16H28N4O8/c1-7(22)11(17)15(26)20-5-3-4-10(20)14(25)18-9(6-21)13(24)19-12(8(2)23)16(27)28/h7-12,21-23H,3-6,17H2,1-2H3,(H,18,25)(H,19,24)(H,27,28)
• InChIKey: HYWTUJUYPRMRCK-UHFFFAOYSA-N
• XLogP: -3.89
• TPSA: 202.52 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	404.42
LogP ≤ 5	-3.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid (CID 18751000) is 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid.

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

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

The InChIKey is HYWTUJUYPRMRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O8/c1-7(22)11(17)15(26)20-5-3-4-10(20)14(25)18-9(6-21)13(24)19-12(8(2)23)16(27)28/h7-12,21-23H,3-6,17H2,1-2H3,(H,18,25)(H,19,24)(H,27,28).

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

2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 404.42 g/mol, XLogP of -3.89, 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-hydroxypropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18751000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).