4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C21H30N4O9 — CID 22698851

About 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22698851) has the molecular formula C21H30N4O9 and a molecular weight of 482.49 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22698851
• Molecular Formula: C21H30N4O9
• Molecular Weight: 482.49 g/mol
• Exact Mass: 482.20
• IUPAC Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C21H30N4O9/c1-11(27)17(21(33)34)25-19(31)14(9-12-5-3-2-4-6-12)23-20(32)15(10-26)24-18(30)13(22)7-8-16(28)29/h2-6,11,13-15,17,26-27H,7-10,22H2,1H3,(H,23,32)(H,24,30)(H,25,31)(H,28,29)(H,33,34)
• InChIKey: KJSKWBXDKKCFQG-UHFFFAOYSA-N
• XLogP: -2.67
• TPSA: 228.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.49
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 22698851) is 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(N)CCC(=O)O)C(=O)O.

What is the InChIKey of 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is KJSKWBXDKKCFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O9/c1-11(27)17(21(33)34)25-19(31)14(9-12-5-3-2-4-6-12)23-20(32)15(10-26)24-18(30)13(22)7-8-16(28)29/h2-6,11,13-15,17,26-27H,7-10,22H2,1H3,(H,23,32)(H,24,30)(H,25,31)(H,28,29)(H,33,34).

What are the key properties of 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 482.49 g/mol, XLogP of -2.67, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22698851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).