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

C22H33N5O8S — CID 18309525

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (PubChem CID 18309525) has the molecular formula C22H33N5O8S and a molecular weight of 527.60 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• PubChem CID: 18309525
• Molecular Formula: C22H33N5O8S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.20
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H33N5O8S/c23-8-2-1-3-14(24)19(31)25-15(9-12-4-6-13(28)7-5-12)20(32)27-17(11-36)21(33)26-16(22(34)35)10-18(29)30/h4-7,14-17,28,36H,1-3,8-11,23-24H2,(H,25,31)(H,26,33)(H,27,32)(H,29,30)(H,34,35)
• InChIKey: SPCHLCFFJOJRID-UHFFFAOYSA-N
• XLogP: -1.67
• TPSA: 234.17 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	527.60
LogP ≤ 5	-1.67
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-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (CID 18309525) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is SPCHLCFFJOJRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O8S/c23-8-2-1-3-14(24)19(31)25-15(9-12-4-6-13(28)7-5-12)20(32)27-17(11-36)21(33)26-16(22(34)35)10-18(29)30/h4-7,14-17,28,36H,1-3,8-11,23-24H2,(H,25,31)(H,26,33)(H,27,32)(H,29,30)(H,34,35).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid has a molecular weight of 527.60 g/mol, XLogP of -1.67, 16 rotatable bonds, 9 hydrogen bond donors, and 9 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]butanedioic acid is sourced from PubChem (CID 18309525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).