2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

C22H34N6O8 — CID 19954430

About 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 19954430) has the molecular formula C22H34N6O8 and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 19954430
• Molecular Formula: C22H34N6O8
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.24
• IUPAC Name: 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: NCCCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C22H34N6O8/c23-8-2-1-3-15(26-19(32)14(24)9-12-4-6-13(30)7-5-12)20(33)27-16(10-18(25)31)21(34)28-17(11-29)22(35)36/h4-7,14-17,29-30H,1-3,8-11,23-24H2,(H2,25,31)(H,26,32)(H,27,33)(H,28,34)(H,35,36)
• InChIKey: ACDZPBQWUZKZKN-UHFFFAOYSA-N
• XLogP: -3.20
• TPSA: 260.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	-3.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (CID 19954430) is 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is ACDZPBQWUZKZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O8/c23-8-2-1-3-15(26-19(32)14(24)9-12-4-6-13(30)7-5-12)20(33)27-16(10-18(25)31)21(34)28-17(11-29)22(35)36/h4-7,14-17,29-30H,1-3,8-11,23-24H2,(H2,25,31)(H,26,32)(H,27,33)(H,28,34)(H,35,36).

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

2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 510.55 g/mol, XLogP of -3.20, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19954430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).