(2,4,5-trichlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C31H31Cl3N2O6 — CID 164674535

About (2,4,5-trichlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

(2,4,5-trichlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 164674535) has the molecular formula C31H31Cl3N2O6 and a molecular weight of 633.96 g/mol. Its IUPAC name is (2,4,5-trichlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: (2,4,5-trichlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 164674535
• Molecular Formula: C31H31Cl3N2O6
• Molecular Weight: 633.96 g/mol
• Exact Mass: 632.12
• IUPAC Name: (2,4,5-trichlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: CC(C)(C)OC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1cc(Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C31H31Cl3N2O6/c1-31(2,3)42-29(38)35-14-8-13-26(28(37)41-27-16-24(33)23(32)15-25(27)34)36-30(39)40-17-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22/h4-7,9-12,15-16,22,26H,8,13-14,17H2,1-3H3,(H,35,38)(H,36,39)/t26-/m0/s1
• InChIKey: LVMNNCVXFWQZNM-SANMLTNESA-N
• XLogP: 7.76
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.96
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trichlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of (2,4,5-trichlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 164674535) is (2,4,5-trichlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for (2,4,5-trichlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for (2,4,5-trichlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1cc(Cl)c(Cl)cc1Cl.

What is the InChIKey of (2,4,5-trichlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is LVMNNCVXFWQZNM-SANMLTNESA-N. The full InChI is InChI=1S/C31H31Cl3N2O6/c1-31(2,3)42-29(38)35-14-8-13-26(28(37)41-27-16-24(33)23(32)15-25(27)34)36-30(39)40-17-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22/h4-7,9-12,15-16,22,26H,8,13-14,17H2,1-3H3,(H,35,38)(H,36,39)/t26-/m0/s1.

What are the key properties of (2,4,5-trichlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

(2,4,5-trichlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 633.96 g/mol, XLogP of 7.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,5-trichlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 164674535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).