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

C20H28N4O9 — CID 18252765

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

3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18252765) has the molecular formula C20H28N4O9 and a molecular weight of 468.46 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18252765
• Molecular Formula: C20H28N4O9
• Molecular Weight: 468.46 g/mol
• Exact Mass: 468.19
• IUPAC Name: 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C20H28N4O9/c1-10(26)16(20(32)33)24-18(30)13(7-11-5-3-2-4-6-11)22-19(31)14(9-25)23-17(29)12(21)8-15(27)28/h2-6,10,12-14,16,25-26H,7-9,21H2,1H3,(H,22,31)(H,23,29)(H,24,30)(H,27,28)(H,32,33)
• InChIKey: TVZYOYQWTNHUTB-UHFFFAOYSA-N
• XLogP: -3.06
• TPSA: 228.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.46
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18252765) is 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is TVZYOYQWTNHUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O9/c1-10(26)16(20(32)33)24-18(30)13(7-11-5-3-2-4-6-11)22-19(31)14(9-25)23-17(29)12(21)8-15(27)28/h2-6,10,12-14,16,25-26H,7-9,21H2,1H3,(H,22,31)(H,23,29)(H,24,30)(H,27,28)(H,32,33).

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

3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 468.46 g/mol, XLogP of -3.06, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18252765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).