2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoic acid

C23H37N5O6 — CID 18475287

About 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoic acid

2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 18475287) has the molecular formula C23H37N5O6 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoic acid
• PubChem CID: 18475287
• Molecular Formula: C23H37N5O6
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.27
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)Cc1ccc(O)cc1)C(C)C)C(=O)O
• InChI: InChI=1S/C23H37N5O6/c1-13(2)19(28-20(30)17(25)12-15-7-9-16(29)10-8-15)22(32)27-18(6-4-5-11-24)21(31)26-14(3)23(33)34/h7-10,13-14,17-19,29H,4-6,11-12,24-25H2,1-3H3,(H,26,31)(H,27,32)(H,28,30)(H,33,34)
• InChIKey: KALVWADZCXJJIK-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 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoic acid (CID 18475287) is 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoic acid.

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

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

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

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

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

2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoic 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 2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 18475287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).