3-[(2-amino-4-methylpentanoyl)amino]-4-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C19H32N4O9S — CID 22703715

About 3-[(2-amino-4-methylpentanoyl)amino]-4-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[(2-amino-4-methylpentanoyl)amino]-4-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 22703715) has the molecular formula C19H32N4O9S and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-[(2-amino-4-methylpentanoyl)amino]-4-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-4-methylpentanoyl)amino]-4-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 22703715
• Molecular Formula: C19H32N4O9S
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.19
• IUPAC Name: 3-[(2-amino-4-methylpentanoyl)amino]-4-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(C)C)C(=O)O
• InChI: InChI=1S/C19H32N4O9S/c1-9(2)6-10(20)16(28)22-12(7-14(24)25)18(30)23-13(8-15(26)27)17(29)21-11(19(31)32)4-5-33-3/h9-13H,4-8,20H2,1-3H3,(H,21,29)(H,22,28)(H,23,30)(H,24,25)(H,26,27)(H,31,32)
• InChIKey: JHMMCEDYUBIOSP-UHFFFAOYSA-N
• XLogP: -1.40
• TPSA: 225.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(2-amino-4-methylpentanoyl)amino]-4-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 22703715) is 3-[(2-amino-4-methylpentanoyl)amino]-4-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-[(2-amino-4-methylpentanoyl)amino]-4-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(C)C)C(=O)O.

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

The InChIKey is JHMMCEDYUBIOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O9S/c1-9(2)6-10(20)16(28)22-12(7-14(24)25)18(30)23-13(8-15(26)27)17(29)21-11(19(31)32)4-5-33-3/h9-13H,4-8,20H2,1-3H3,(H,21,29)(H,22,28)(H,23,30)(H,24,25)(H,26,27)(H,31,32).

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

3-[(2-amino-4-methylpentanoyl)amino]-4-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 492.55 g/mol, XLogP of -1.40, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-4-methylpentanoyl)amino]-4-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22703715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).