methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

C24H25F3N2O5 — CID 59616406

IUPACmethyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)C(F)(F)F
InChIInChI=1S/C24H25F3N2O5/c1-33-21(30)20(29-22(31)24(25,26)27)12-6-7-13-28-23(32)34-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19/h2-5,8-11,19-20H,6-7,12-14H2,1H3,(H,28,32)(H,29,31)/t20-/m0/s1
InChIKeyRQGRDOMMMVIQJE-FQEVSTJZSA-N
MW478.47 g/mol
LogP3.92
Rot. Bonds9

About methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 59616406) has the molecular formula C24H25F3N2O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID59616406
Molecular FormulaC24H25F3N2O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Namemethyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)C(F)(F)F
InChIInChI=1S/C24H25F3N2O5/c1-33-21(30)20(29-22(31)24(25,26)27)12-6-7-13-28-23(32)34-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19/h2-5,8-11,19-20H,6-7,12-14H2,1H3,(H,28,32)(H,29,31)/t20-/m0/s1
InChIKeyRQGRDOMMMVIQJE-FQEVSTJZSA-N
XLogP3.92
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate with MolForge

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Related Compounds

Fmoc-leucine
CID 1549133
(2R)-2-(((9H-fluoren-9-ylmethoxy)carbonyl)amino)-4-methylpentanoic acid
CID 1549477
N-(((9H-Fluoren-9-yl)methoxy)carbonyl)leucine
CID 4308
6-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)hexanoic acid
CID 2756087
N-((9H-fluoren-9-ylmethoxy)carbonyl)-L-valine
CID 100115
FMOC-L-valine
CID 688217
N-((9H-Fluoren-9-ylmethoxy)carbonyl)-L-alanine
CID 6364642
Fmoc-Lys(Boc)-OH
CID 2724628
N-(9H-(2,7-Dimethylfluoren-9-ylmethoxy)carbonyl)leucine
CID 119365
(2R)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylpropanoic acid
CID 978332
2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylbutanoic acid
CID 3296415
N-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-phenyl-L-alanine
CID 100105

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 59616406) is methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is COC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is RQGRDOMMMVIQJE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25F3N2O5/c1-33-21(30)20(29-22(31)24(25,26)27)12-6-7-13-28-23(32)34-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19/h2-5,8-11,19-20H,6-7,12-14H2,1H3,(H,28,32)(H,29,31)/t20-/m0/s1.
What are the key properties of methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 478.47 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 59616406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).