2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid

C24H39N5O7 — CID 18741871

About 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid

2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid (PubChem CID 18741871) has the molecular formula C24H39N5O7 and a molecular weight of 509.60 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18741871
• Molecular Formula: C24H39N5O7
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.28
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCCN)NC(=O)C(N)CO)C(=O)O
• InChI: InChI=1S/C24H39N5O7/c1-3-14(2)20(24(35)36)29-23(34)19(12-15-7-9-16(31)10-8-15)28-22(33)18(6-4-5-11-25)27-21(32)17(26)13-30/h7-10,14,17-20,30-31H,3-6,11-13,25-26H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)(H,35,36)
• InChIKey: HXGQUYVLEUJQTF-UHFFFAOYSA-N
• XLogP: -1.03
• TPSA: 217.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	-1.03
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 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid (CID 18741871) is 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is HXGQUYVLEUJQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O7/c1-3-14(2)20(24(35)36)29-23(34)19(12-15-7-9-16(31)10-8-15)28-22(33)18(6-4-5-11-25)27-21(32)17(26)13-30/h7-10,14,17-20,30-31H,3-6,11-13,25-26H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)(H,35,36).

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

2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 509.60 g/mol, XLogP of -1.03, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18741871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).