6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

C23H37N5O6 — CID 18240115

About 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 18240115) has the molecular formula C23H37N5O6 and a molecular weight of 479.58 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• PubChem CID: 18240115
• Molecular Formula: C23H37N5O6
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.27
• IUPAC Name: 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• SMILES: CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CCCCN)C(=O)O)C(C)C
• InChI: InChI=1S/C23H37N5O6/c1-13(2)19(22(32)26-17(23(33)34)6-4-5-11-24)28-21(31)18(27-20(30)14(3)25)12-15-7-9-16(29)10-8-15/h7-10,13-14,17-19,29H,4-6,11-12,24-25H2,1-3H3,(H,26,32)(H,27,30)(H,28,31)(H,33,34)
• InChIKey: ZWGUPLOYJZZSIZ-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (CID 18240115) is 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is ZWGUPLOYJZZSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O6/c1-13(2)19(22(32)26-17(23(33)34)6-4-5-11-24)28-21(31)18(27-20(30)14(3)25)12-15-7-9-16(29)10-8-15/h7-10,13-14,17-19,29H,4-6,11-12,24-25H2,1-3H3,(H,26,32)(H,27,30)(H,28,31)(H,33,34).

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

6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid has a molecular weight of 479.58 g/mol, XLogP of -0.39, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18240115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).