methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

C37H36N2O6 — CID 75487884

IUPACmethyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H36N2O6/c1-43-35(40)34(39-37(42)45-23-33-30-18-8-4-14-26(30)27-15-5-9-19-31(27)33)20-10-11-21-38-36(41)44-22-32-28-16-6-2-12-24(28)25-13-3-7-17-29(25)32/h2-9,12-19,32-34H,10-11,20-23H2,1H3,(H,38,41)(H,39,42)/t34-/m0/s1
InChIKeyFFVMSCGZOOPEBG-UMSFTDKQSA-N
MW604.70 g/mol
LogP6.78
Rot. Bonds11

About methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (PubChem CID 75487884) has the molecular formula C37H36N2O6 and a molecular weight of 604.70 g/mol. Its IUPAC name is methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
PubChem CID75487884
Molecular FormulaC37H36N2O6
Molecular Weight604.70 g/mol
Exact Mass604.26
IUPAC Namemethyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H36N2O6/c1-43-35(40)34(39-37(42)45-23-33-30-18-8-4-14-26(30)27-15-5-9-19-31(27)33)20-10-11-21-38-36(41)44-22-32-28-16-6-2-12-24(28)25-13-3-7-17-29(25)32/h2-9,12-19,32-34H,10-11,20-23H2,1H3,(H,38,41)(H,39,42)/t34-/m0/s1
InChIKeyFFVMSCGZOOPEBG-UMSFTDKQSA-N
XLogP6.78
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 56.78
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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Launch Full Analysis

Related Compounds

methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydroxyamino)hexanoate
CID 138961408
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242
methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]heptanoate
CID 59866849
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate
CID 88902842
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride
CID 74765035
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (CID 75487884) is methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is COC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The InChIKey is FFVMSCGZOOPEBG-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H36N2O6/c1-43-35(40)34(39-37(42)45-23-33-30-18-8-4-14-26(30)27-15-5-9-19-31(27)33)20-10-11-21-38-36(41)44-22-32-28-16-6-2-12-24(28)25-13-3-7-17-29(25)32/h2-9,12-19,32-34H,10-11,20-23H2,1H3,(H,38,41)(H,39,42)/t34-/m0/s1.
What are the key properties of methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate has a molecular weight of 604.70 g/mol, XLogP of 6.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 75487884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).