benzyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C36H36N2O6 — CID 22660172

IUPACbenzyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H36N2O6/c1-36(2,3)44-35(41)38-32(33(39)42-22-25-11-5-4-6-12-25)21-24-17-19-26(20-18-24)37-34(40)43-23-31-29-15-9-7-13-27(29)28-14-8-10-16-30(28)31/h4-20,31-32H,21-23H2,1-3H3,(H,37,40)(H,38,41)
InChIKeyMFIYTMPXQIZNPI-UHFFFAOYSA-N
MW592.69 g/mol
LogP7.23
Rot. Bonds9

About benzyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 22660172) has the molecular formula C36H36N2O6 and a molecular weight of 592.69 g/mol. Its IUPAC name is benzyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID22660172
Molecular FormulaC36H36N2O6
Molecular Weight592.69 g/mol
Exact Mass592.26
IUPAC Namebenzyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H36N2O6/c1-36(2,3)44-35(41)38-32(33(39)42-22-25-11-5-4-6-12-25)21-24-17-19-26(20-18-24)37-34(40)43-23-31-29-15-9-7-13-27(29)28-14-8-10-16-30(28)31/h4-20,31-32H,21-23H2,1-3H3,(H,37,40)(H,38,41)
InChIKeyMFIYTMPXQIZNPI-UHFFFAOYSA-N
XLogP7.23
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of benzyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 22660172) is benzyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC(Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MFIYTMPXQIZNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O6/c1-36(2,3)44-35(41)38-32(33(39)42-22-25-11-5-4-6-12-25)21-24-17-19-26(20-18-24)37-34(40)43-23-31-29-15-9-7-13-27(29)28-14-8-10-16-30(28)31/h4-20,31-32H,21-23H2,1-3H3,(H,37,40)(H,38,41).
What are the key properties of benzyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 592.69 g/mol, XLogP of 7.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 22660172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).