6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

C22H33N5O8 — CID 18265600

About 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (PubChem CID 18265600) has the molecular formula C22H33N5O8 and a molecular weight of 495.53 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
• PubChem CID: 18265600
• Molecular Formula: C22H33N5O8
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.23
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H33N5O8/c23-10-2-1-3-16(22(34)35)27-21(33)17(11-13-4-6-14(28)7-5-13)26-18(29)12-25-20(32)15(24)8-9-19(30)31/h4-7,15-17,28H,1-3,8-12,23-24H2,(H,25,32)(H,26,29)(H,27,33)(H,30,31)(H,34,35)
• InChIKey: AQXBHHALNBQTRT-UHFFFAOYSA-N
• XLogP: -1.57
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	-1.57
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 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (CID 18265600) is 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The InChIKey is AQXBHHALNBQTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O8/c23-10-2-1-3-16(22(34)35)27-21(33)17(11-13-4-6-14(28)7-5-13)26-18(29)12-25-20(32)15(24)8-9-19(30)31/h4-7,15-17,28H,1-3,8-12,23-24H2,(H,25,32)(H,26,29)(H,27,33)(H,30,31)(H,34,35).

What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid has a molecular weight of 495.53 g/mol, XLogP of -1.57, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 18265600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).