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

C24H40N6O6S — CID 18259112

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

2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18259112) has the molecular formula C24H40N6O6S and a molecular weight of 540.69 g/mol. Its IUPAC name is 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18259112
• Molecular Formula: C24H40N6O6S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.27
• IUPAC Name: 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: NCCCCC(NC(=O)C(N)CS)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C24H40N6O6S/c25-11-3-1-5-18(28-21(32)17(27)14-37)22(33)29-19(6-2-4-12-26)23(34)30-20(24(35)36)13-15-7-9-16(31)10-8-15/h7-10,17-20,31,37H,1-6,11-14,25-27H2,(H,28,32)(H,29,33)(H,30,34)(H,35,36)
• InChIKey: KVAYFZWSKIUAFP-UHFFFAOYSA-N
• XLogP: -1.01
• TPSA: 222.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18259112) is 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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

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

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

The InChIKey is KVAYFZWSKIUAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O6S/c25-11-3-1-5-18(28-21(32)17(27)14-37)22(33)29-19(6-2-4-12-26)23(34)30-20(24(35)36)13-15-7-9-16(31)10-8-15/h7-10,17-20,31,37H,1-6,11-14,25-27H2,(H,28,32)(H,29,33)(H,30,34)(H,35,36).

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

2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 540.69 g/mol, XLogP of -1.01, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18259112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).