4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid

C23H33N5O9 — CID 18303575

About 4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid

4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid (PubChem CID 18303575) has the molecular formula C23H33N5O9 and a molecular weight of 523.54 g/mol. Its IUPAC name is 4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
• PubChem CID: 18303575
• Molecular Formula: C23H33N5O9
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.23
• IUPAC Name: 4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H33N5O9/c24-9-5-4-8-14(25)20(33)26-15(11-18(29)30)21(34)27-16(12-19(31)32)22(35)28-17(23(36)37)10-13-6-2-1-3-7-13/h1-3,6-7,14-17H,4-5,8-12,24-25H2,(H,26,33)(H,27,34)(H,28,35)(H,29,30)(H,31,32)(H,36,37)
• InChIKey: AGIAQFIUDDXJKQ-UHFFFAOYSA-N
• XLogP: -1.83
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?

The IUPAC name of 4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid (CID 18303575) is 4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid is NCCCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?

The InChIKey is AGIAQFIUDDXJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O9/c24-9-5-4-8-14(25)20(33)26-15(11-18(29)30)21(34)27-16(12-19(31)32)22(35)28-17(23(36)37)10-13-6-2-1-3-7-13/h1-3,6-7,14-17H,4-5,8-12,24-25H2,(H,26,33)(H,27,34)(H,28,35)(H,29,30)(H,31,32)(H,36,37).

What are the key properties of 4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?

4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid has a molecular weight of 523.54 g/mol, XLogP of -1.83, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18303575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).