5-[[amino-[(4-methylphenyl)sulfanylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

C28H30N4O4S — CID 144582079

About 5-[[amino-[(4-methylphenyl)sulfanylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

5-[[amino-[(4-methylphenyl)sulfanylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (PubChem CID 144582079) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 5-[[amino-[(4-methylphenyl)sulfanylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: 5-[[amino-[(4-methylphenyl)sulfanylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
• PubChem CID: 144582079
• Molecular Formula: C28H30N4O4S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.20
• IUPAC Name: 5-[[amino-[(4-methylphenyl)sulfanylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
• SMILES: Cc1ccc(SN/C(N)=N/CCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
• InChI: InChI=1S/C28H30N4O4S/c1-18-12-14-19(15-13-18)37-32-27(29)30-16-6-11-25(26(33)34)31-28(35)36-17-24-22-9-4-2-7-20(22)21-8-3-5-10-23(21)24/h2-5,7-10,12-15,24-25H,6,11,16-17H2,1H3,(H,31,35)(H,33,34)(H3,29,30,32)
• InChIKey: JSJFIWXFPQCXDB-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 126.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[amino-[(4-methylphenyl)sulfanylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?

The IUPAC name of 5-[[amino-[(4-methylphenyl)sulfanylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (CID 144582079) is 5-[[amino-[(4-methylphenyl)sulfanylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.

What is the SMILES notation for 5-[[amino-[(4-methylphenyl)sulfanylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?

The canonical SMILES for 5-[[amino-[(4-methylphenyl)sulfanylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is Cc1ccc(SN/C(N)=N/CCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.

What is the InChIKey of 5-[[amino-[(4-methylphenyl)sulfanylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?

The InChIKey is JSJFIWXFPQCXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-18-12-14-19(15-13-18)37-32-27(29)30-16-6-11-25(26(33)34)31-28(35)36-17-24-22-9-4-2-7-20(22)21-8-3-5-10-23(21)24/h2-5,7-10,12-15,24-25H,6,11,16-17H2,1H3,(H,31,35)(H,33,34)(H3,29,30,32).

What are the key properties of 5-[[amino-[(4-methylphenyl)sulfanylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?

5-[[amino-[(4-methylphenyl)sulfanylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid has a molecular weight of 518.64 g/mol, XLogP of 4.68, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[amino-[(4-methylphenyl)sulfanylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 144582079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).