3-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

C22H33N5O8 — CID 19954435

About 3-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

3-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (PubChem CID 19954435) has the molecular formula C22H33N5O8 and a molecular weight of 495.53 g/mol. Its IUPAC name is 3-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
• PubChem CID: 19954435
• Molecular Formula: C22H33N5O8
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.23
• IUPAC Name: 3-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C22H33N5O8/c1-12(22(34)35)25-21(33)17(11-18(29)30)27-20(32)16(4-2-3-9-23)26-19(31)15(24)10-13-5-7-14(28)8-6-13/h5-8,12,15-17,28H,2-4,9-11,23-24H2,1H3,(H,25,33)(H,26,31)(H,27,32)(H,29,30)(H,34,35)
• InChIKey: HBWXXPZZNCWTNG-UHFFFAOYSA-N
• XLogP: -1.58
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	-1.58
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 3-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?

The IUPAC name of 3-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (CID 19954435) is 3-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.

What is the SMILES notation for 3-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?

The canonical SMILES for 3-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is CC(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 3-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?

The InChIKey is HBWXXPZZNCWTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O8/c1-12(22(34)35)25-21(33)17(11-18(29)30)27-20(32)16(4-2-3-9-23)26-19(31)15(24)10-13-5-7-14(28)8-6-13/h5-8,12,15-17,28H,2-4,9-11,23-24H2,1H3,(H,25,33)(H,26,31)(H,27,32)(H,29,30)(H,34,35).

What are the key properties of 3-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?

3-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid has a molecular weight of 495.53 g/mol, XLogP of -1.58, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 19954435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).