2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid

C28H23FN2O4S — CID 113235948

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid (PubChem CID 113235948) has the molecular formula C28H23FN2O4S and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid
• PubChem CID: 113235948
• Molecular Formula: C28H23FN2O4S
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.14
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid
• SMILES: O=C(NC(CSCc1ccc(F)c2cccnc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H23FN2O4S/c29-24-12-11-17(26-22(24)10-5-13-30-26)15-36-16-25(27(32)33)31-28(34)35-14-23-20-8-3-1-6-18(20)19-7-2-4-9-21(19)23/h1-13,23,25H,14-16H2,(H,31,34)(H,32,33)
• InChIKey: NOWXFBQPDNHMRN-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid (CID 113235948) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid is O=C(NC(CSCc1ccc(F)c2cccnc12)C(=O)O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid?

The InChIKey is NOWXFBQPDNHMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O4S/c29-24-12-11-17(26-22(24)10-5-13-30-26)15-36-16-25(27(32)33)31-28(34)35-14-23-20-8-3-1-6-18(20)19-7-2-4-9-21(19)23/h1-13,23,25H,14-16H2,(H,31,34)(H,32,33).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid has a molecular weight of 502.57 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(5-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 113235948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).