benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C33H38N2O6 — CID 59349233

IUPACbenzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C33H38N2O6/c1-33(2,3)41-31(37)34-20-12-11-19-29(30(36)39-21-23-13-5-4-6-14-23)35-32(38)40-22-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28/h4-10,13-18,28-29H,11-12,19-22H2,1-3H3,(H,34,37)(H,35,38)/t29-/m1/s1
InChIKeyKHBCPPLFBJRNHY-GDLZYMKVSA-N
MW558.68 g/mol
LogP6.33
Rot. Bonds11

About benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 59349233) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID59349233
Molecular FormulaC33H38N2O6
Molecular Weight558.68 g/mol
Exact Mass558.27
IUPAC Namebenzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C33H38N2O6/c1-33(2,3)41-31(37)34-20-12-11-19-29(30(36)39-21-23-13-5-4-6-14-23)35-32(38)40-22-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28/h4-10,13-18,28-29H,11-12,19-22H2,1-3H3,(H,34,37)(H,35,38)/t29-/m1/s1
InChIKeyKHBCPPLFBJRNHY-GDLZYMKVSA-N
XLogP6.33
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 59349233) is benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is KHBCPPLFBJRNHY-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-33(2,3)41-31(37)34-20-12-11-19-29(30(36)39-21-23-13-5-4-6-14-23)35-32(38)40-22-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28/h4-10,13-18,28-29H,11-12,19-22H2,1-3H3,(H,34,37)(H,35,38)/t29-/m1/s1.
What are the key properties of benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 558.68 g/mol, XLogP of 6.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 59349233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).