5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid

C22H31N5O9 — CID 22654406

About 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid

5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid (PubChem CID 22654406) has the molecular formula C22H31N5O9 and a molecular weight of 509.52 g/mol. Its IUPAC name is 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
• PubChem CID: 22654406
• Molecular Formula: C22H31N5O9
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.21
• IUPAC Name: 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H31N5O9/c1-11(28)18(21(34)26-15(22(35)36)9-12-5-3-2-4-6-12)27-20(33)14(7-8-17(30)31)25-19(32)13(23)10-16(24)29/h2-6,11,13-15,18,28H,7-10,23H2,1H3,(H2,24,29)(H,25,32)(H,26,34)(H,27,33)(H,30,31)(H,35,36)
• InChIKey: OSIMHFWQAKKQEH-UHFFFAOYSA-N
• XLogP: -2.78
• TPSA: 251.24 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	509.52
LogP ≤ 5	-2.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid (CID 22654406) is 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid?

The InChIKey is OSIMHFWQAKKQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O9/c1-11(28)18(21(34)26-15(22(35)36)9-12-5-3-2-4-6-12)27-20(33)14(7-8-17(30)31)25-19(32)13(23)10-16(24)29/h2-6,11,13-15,18,28H,7-10,23H2,1H3,(H2,24,29)(H,25,32)(H,26,34)(H,27,33)(H,30,31)(H,35,36).

What are the key properties of 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid?

5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid has a molecular weight of 509.52 g/mol, XLogP of -2.78, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 22654406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).