3-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid

C22H33N5O8 — CID 18741580

About 3-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid

3-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid (PubChem CID 18741580) 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-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
• PubChem CID: 18741580
• Molecular Formula: C22H33N5O8
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.23
• IUPAC Name: 3-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
• SMILES: NCCCCC(NC(=O)C(N)CO)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H33N5O8/c23-9-5-4-8-15(25-19(31)14(24)12-28)20(32)26-16(11-18(29)30)21(33)27-17(22(34)35)10-13-6-2-1-3-7-13/h1-3,6-7,14-17,28H,4-5,8-12,23-24H2,(H,25,31)(H,26,32)(H,27,33)(H,29,30)(H,34,35)
• InChIKey: LKFIOAILSKAYOD-UHFFFAOYSA-N
• XLogP: -2.31
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	-2.31
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-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid (CID 18741580) is 3-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid is NCCCCC(NC(=O)C(N)CO)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 3-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?

The InChIKey is LKFIOAILSKAYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O8/c23-9-5-4-8-15(25-19(31)14(24)12-28)20(32)26-16(11-18(29)30)21(33)27-17(22(34)35)10-13-6-2-1-3-7-13/h1-3,6-7,14-17,28H,4-5,8-12,23-24H2,(H,25,31)(H,26,32)(H,27,33)(H,29,30)(H,34,35).

What are the key properties of 3-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?

3-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid has a molecular weight of 495.53 g/mol, XLogP of -2.31, 16 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-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18741580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).