2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid

C20H30N4O9 — CID 19941590

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 19941590) has the molecular formula C20H30N4O9 and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 19941590
• Molecular Formula: C20H30N4O9
• Molecular Weight: 470.48 g/mol
• Exact Mass: 470.20
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(O)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CO)C(=O)O)C(C)O
• InChI: InChI=1S/C20H30N4O9/c1-9(26)15(21)18(30)22-13(7-11-3-5-12(28)6-4-11)17(29)24-16(10(2)27)19(31)23-14(8-25)20(32)33/h3-6,9-10,13-16,25-28H,7-8,21H2,1-2H3,(H,22,30)(H,23,31)(H,24,29)(H,32,33)
• InChIKey: VOEFPRGBTSPTNG-UHFFFAOYSA-N
• XLogP: -3.45
• TPSA: 231.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.48
LogP ≤ 5	-3.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid (CID 19941590) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid is CC(O)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CO)C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is VOEFPRGBTSPTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O9/c1-9(26)15(21)18(30)22-13(7-11-3-5-12(28)6-4-11)17(29)24-16(10(2)27)19(31)23-14(8-25)20(32)33/h3-6,9-10,13-16,25-28H,7-8,21H2,1-2H3,(H,22,30)(H,23,31)(H,24,29)(H,32,33).

What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid?

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 470.48 g/mol, XLogP of -3.45, 12 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19941590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).