3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C20H36N4O8 — CID 22703839

About 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 22703839) has the molecular formula C20H36N4O8 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 22703839
• Molecular Formula: C20H36N4O8
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.25
• IUPAC Name: 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(C)C)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C20H36N4O8/c1-6-10(4)15(19(30)24-16(11(5)25)20(31)32)23-18(29)13(8-14(26)27)22-17(28)12(21)7-9(2)3/h9-13,15-16,25H,6-8,21H2,1-5H3,(H,22,28)(H,23,29)(H,24,30)(H,26,27)(H,31,32)
• InChIKey: RDDOGYUGARIULV-UHFFFAOYSA-N
• XLogP: -1.20
• TPSA: 208.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 22703839) is 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(C)C)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is RDDOGYUGARIULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O8/c1-6-10(4)15(19(30)24-16(11(5)25)20(31)32)23-18(29)13(8-14(26)27)22-17(28)12(21)7-9(2)3/h9-13,15-16,25H,6-8,21H2,1-5H3,(H,22,28)(H,23,29)(H,24,30)(H,26,27)(H,31,32).

What are the key properties of 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 460.53 g/mol, XLogP of -1.20, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22703839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).