2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

C23H37N5O6 — CID 18741895

About 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18741895) has the molecular formula C23H37N5O6 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18741895
• Molecular Formula: C23H37N5O6
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.27
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CO)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H37N5O6/c1-14(2)19(22(32)27-18(23(33)34)12-15-8-4-3-5-9-15)28-21(31)17(10-6-7-11-24)26-20(30)16(25)13-29/h3-5,8-9,14,16-19,29H,6-7,10-13,24-25H2,1-2H3,(H,26,30)(H,27,32)(H,28,31)(H,33,34)
• InChIKey: MNZNGNSGGDDYBF-UHFFFAOYSA-N
• XLogP: -1.13
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	-1.13
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-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (CID 18741895) is 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is CC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CO)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is MNZNGNSGGDDYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O6/c1-14(2)19(22(32)27-18(23(33)34)12-15-8-4-3-5-9-15)28-21(31)17(10-6-7-11-24)26-20(30)16(25)13-29/h3-5,8-9,14,16-19,29H,6-7,10-13,24-25H2,1-2H3,(H,26,30)(H,27,32)(H,28,31)(H,33,34).

What are the key properties of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 479.58 g/mol, XLogP of -1.13, 15 rotatable bonds, 7 hydrogen bond donors, and 7 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-methylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18741895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).