[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate

C44H44ClNO5 — CID 168737519

About [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate (PubChem CID 168737519) has the molecular formula C44H44ClNO5 and a molecular weight of 702.29 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate.

Molecular Properties

• Compound Name: [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate
• PubChem CID: 168737519
• Molecular Formula: C44H44ClNO5
• Molecular Weight: 702.29 g/mol
• Exact Mass: 701.29
• IUPAC Name: [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate
• SMILES: Cc1ccc(C(OC(=O)C[C@@H](COCCC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1
• InChI: InChI=1S/C44H44ClNO5/c1-30(2)25-26-49-28-34(46-43(48)50-29-39-37-17-9-7-15-35(37)36-16-8-10-18-38(36)39)27-42(47)51-44(32-13-5-4-6-14-32,33-23-21-31(3)22-24-33)40-19-11-12-20-41(40)45/h4-24,30,34,39H,25-29H2,1-3H3,(H,46,48)/t34-,44?/m0/s1
• InChIKey: TYONAHWTRLWUQT-JFBFOQHQSA-N
• XLogP: 9.84
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.29
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate?

The IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate (CID 168737519) is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate.

What is the SMILES notation for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate?

The canonical SMILES for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate is Cc1ccc(C(OC(=O)C[C@@H](COCCC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1.

What is the InChIKey of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate?

The InChIKey is TYONAHWTRLWUQT-JFBFOQHQSA-N. The full InChI is InChI=1S/C44H44ClNO5/c1-30(2)25-26-49-28-34(46-43(48)50-29-39-37-17-9-7-15-35(37)36-16-8-10-18-38(36)39)27-42(47)51-44(32-13-5-4-6-14-32,33-23-21-31(3)22-24-33)40-19-11-12-20-41(40)45/h4-24,30,34,39H,25-29H2,1-3H3,(H,46,48)/t34-,44?/m0/s1.

What are the key properties of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate?

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate has a molecular weight of 702.29 g/mol, XLogP of 9.84, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate is sourced from PubChem (CID 168737519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).