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

C22H30N4O10 — CID 18263923

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

4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18263923) has the molecular formula C22H30N4O10 and a molecular weight of 510.50 g/mol. Its IUPAC name is 4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18263923
• Molecular Formula: C22H30N4O10
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.20
• IUPAC Name: 4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H30N4O10/c1-11(27)18(22(35)36)26-21(34)14(9-12-5-3-2-4-6-12)25-20(33)15(10-17(30)31)24-19(32)13(23)7-8-16(28)29/h2-6,11,13-15,18,27H,7-10,23H2,1H3,(H,24,32)(H,25,33)(H,26,34)(H,28,29)(H,30,31)(H,35,36)
• InChIKey: QNVQSQQOXWEJAI-UHFFFAOYSA-N
• XLogP: -2.18
• TPSA: 245.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18263923) is 4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is QNVQSQQOXWEJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O10/c1-11(27)18(22(35)36)26-21(34)14(9-12-5-3-2-4-6-12)25-20(33)15(10-17(30)31)24-19(32)13(23)7-8-16(28)29/h2-6,11,13-15,18,27H,7-10,23H2,1H3,(H,24,32)(H,25,33)(H,26,34)(H,28,29)(H,30,31)(H,35,36).

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

4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 510.50 g/mol, XLogP of -2.18, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18263923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).