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

C27H37N5O6S — CID 18309535

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18309535) has the molecular formula C27H37N5O6S and a molecular weight of 559.69 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18309535
• Molecular Formula: C27H37N5O6S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.25
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C27H37N5O6S/c28-13-5-4-8-20(29)24(34)30-21(14-18-9-11-19(33)12-10-18)25(35)32-23(16-39)26(36)31-22(27(37)38)15-17-6-2-1-3-7-17/h1-3,6-7,9-12,20-23,33,39H,4-5,8,13-16,28-29H2,(H,30,34)(H,31,36)(H,32,35)(H,37,38)
• InChIKey: QKFOMJYNUWNWKI-UHFFFAOYSA-N
• XLogP: 0.10
• TPSA: 196.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (CID 18309535) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid is NCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is QKFOMJYNUWNWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O6S/c28-13-5-4-8-20(29)24(34)30-21(14-18-9-11-19(33)12-10-18)25(35)32-23(16-39)26(36)31-22(27(37)38)15-17-6-2-1-3-7-17/h1-3,6-7,9-12,20-23,33,39H,4-5,8,13-16,28-29H2,(H,30,34)(H,31,36)(H,32,35)(H,37,38).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 559.69 g/mol, XLogP of 0.10, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18309535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).