3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid

C16H28N4O9 — CID 19941730

About 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid

3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid (PubChem CID 19941730) has the molecular formula C16H28N4O9 and a molecular weight of 420.42 g/mol. Its IUPAC name is 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
• PubChem CID: 19941730
• Molecular Formula: C16H28N4O9
• Molecular Weight: 420.42 g/mol
• Exact Mass: 420.19
• IUPAC Name: 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
• SMILES: CC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C16H28N4O9/c1-6(2)12(20-14(26)11(17)7(3)22)15(27)18-8(4-10(23)24)13(25)19-9(5-21)16(28)29/h6-9,11-12,21-22H,4-5,17H2,1-3H3,(H,18,27)(H,19,25)(H,20,26)(H,23,24)(H,28,29)
• InChIKey: RTHPQFSMICUCTL-UHFFFAOYSA-N
• XLogP: -3.64
• TPSA: 228.38 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	420.42
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid (CID 19941730) is 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid is CC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?

The InChIKey is RTHPQFSMICUCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O9/c1-6(2)12(20-14(26)11(17)7(3)22)15(27)18-8(4-10(23)24)13(25)19-9(5-21)16(28)29/h6-9,11-12,21-22H,4-5,17H2,1-3H3,(H,18,27)(H,19,25)(H,20,26)(H,23,24)(H,28,29).

What are the key properties of 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?

3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid has a molecular weight of 420.42 g/mol, XLogP of -3.64, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 19941730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).