benzyl (2R)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

C28H30N2O4 — CID 59349277

IUPACbenzyl (2R)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILESNCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C28H30N2O4/c29-17-9-8-16-26(27(31)33-18-20-10-2-1-3-11-20)30-28(32)34-19-25-23-14-6-4-12-21(23)22-13-5-7-15-24(22)25/h1-7,10-15,25-26H,8-9,16-19,29H2,(H,30,32)/t26-/m1/s1
InChIKeyIQQOKQGJGVWWAQ-AREMUKBSSA-N
MW458.56 g/mol
LogP4.77
Rot. Bonds10

About benzyl (2R)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

benzyl (2R)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (PubChem CID 59349277) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is benzyl (2R)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namebenzyl (2R)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
PubChem CID59349277
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Namebenzyl (2R)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILESNCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C28H30N2O4/c29-17-9-8-16-26(27(31)33-18-20-10-2-1-3-11-20)30-28(32)34-19-25-23-14-6-4-12-21(23)22-13-5-7-15-24(22)25/h1-7,10-15,25-26H,8-9,16-19,29H2,(H,30,32)/t26-/m1/s1
InChIKeyIQQOKQGJGVWWAQ-AREMUKBSSA-N
XLogP4.77
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The IUPAC name of benzyl (2R)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (CID 59349277) is benzyl (2R)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for benzyl (2R)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The canonical SMILES for benzyl (2R)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The InChIKey is IQQOKQGJGVWWAQ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30N2O4/c29-17-9-8-16-26(27(31)33-18-20-10-2-1-3-11-20)30-28(32)34-19-25-23-14-6-4-12-21(23)22-13-5-7-15-24(22)25/h1-7,10-15,25-26H,8-9,16-19,29H2,(H,30,32)/t26-/m1/s1.
What are the key properties of benzyl (2R)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
benzyl (2R)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate has a molecular weight of 458.56 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 59349277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).