4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid

C22H34N6O7S — CID 18309524

About 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 18309524) has the molecular formula C22H34N6O7S and a molecular weight of 526.62 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18309524
• Molecular Formula: C22H34N6O7S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.22
• IUPAC Name: 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C22H34N6O7S/c23-8-2-1-3-14(24)19(31)26-15(9-12-4-6-13(29)7-5-12)20(32)28-17(11-36)21(33)27-16(22(34)35)10-18(25)30/h4-7,14-17,29,36H,1-3,8-11,23-24H2,(H2,25,30)(H,26,31)(H,27,33)(H,28,32)(H,34,35)
• InChIKey: GZIRKZKZKHACRK-UHFFFAOYSA-N
• XLogP: -2.26
• TPSA: 239.96 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	526.62
LogP ≤ 5	-2.26
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 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (CID 18309524) is 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid is NCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is GZIRKZKZKHACRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O7S/c23-8-2-1-3-14(24)19(31)26-15(9-12-4-6-13(29)7-5-12)20(32)28-17(11-36)21(33)27-16(22(34)35)10-18(25)30/h4-7,14-17,29,36H,1-3,8-11,23-24H2,(H2,25,30)(H,26,31)(H,27,33)(H,28,32)(H,34,35).

What are the key properties of 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 526.62 g/mol, XLogP of -2.26, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18309524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).