(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid

C26H32N2O6S — CID 56845307

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid (PubChem CID 56845307) has the molecular formula C26H32N2O6S and a molecular weight of 500.62 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid
• PubChem CID: 56845307
• Molecular Formula: C26H32N2O6S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.20
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C26H32N2O6S/c1-26(2,3)34-24(31)27-13-8-14-35-16-22(23(29)30)28-25(32)33-15-21-19-11-6-4-9-17(19)18-10-5-7-12-20(18)21/h4-7,9-12,21-22H,8,13-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t22-/m1/s1
• InChIKey: VODQCWHZYBQNRK-JOCHJYFZSA-N
• XLogP: 4.63
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid (CID 56845307) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid is CC(C)(C)OC(=O)NCCCSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid?

The InChIKey is VODQCWHZYBQNRK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H32N2O6S/c1-26(2,3)34-24(31)27-13-8-14-35-16-22(23(29)30)28-25(32)33-15-21-19-11-6-4-9-17(19)18-10-5-7-12-20(18)21/h4-7,9-12,21-22H,8,13-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t22-/m1/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid has a molecular weight of 500.62 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid is sourced from PubChem (CID 56845307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).