ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid

C44H46Cl3F3N2O11 — CID 91071304

IUPACethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid
SMILESCCO.CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(Cl)(Cl)Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20Cl3NO4.C19H19NO4.C2HF3O2.C2H6O/c1-2-18(19(26)29-12-21(22,23)24)25-20(27)28-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-2-17(18(21)22)20-19(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;3-2(4,5)1(6)7;1-2-3/h3-10,17-18H,2,11-12H2,1H3,(H,25,27);3-10,16-17H,2,11H2,1H3,(H,20,23)(H,21,22);(H,6,7);3H,2H2,1H3/t18-;17-;;/m00../s1
InChIKeyDTKDJVYKTUPSBJ-HLUWFSQJSA-N
MW942.21 g/mol
LogP9.24
Rot. Bonds11

About ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid

ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid (PubChem CID 91071304) has the molecular formula C44H46Cl3F3N2O11 and a molecular weight of 942.21 g/mol. Its IUPAC name is ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid
PubChem CID91071304
Molecular FormulaC44H46Cl3F3N2O11
Molecular Weight942.21 g/mol
Exact Mass940.21
IUPAC Nameethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid
SMILESCCO.CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(Cl)(Cl)Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20Cl3NO4.C19H19NO4.C2HF3O2.C2H6O/c1-2-18(19(26)29-12-21(22,23)24)25-20(27)28-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-2-17(18(21)22)20-19(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;3-2(4,5)1(6)7;1-2-3/h3-10,17-18H,2,11-12H2,1H3,(H,25,27);3-10,16-17H,2,11H2,1H3,(H,20,23)(H,21,22);(H,6,7);3H,2H2,1H3/t18-;17-;;/m00../s1
InChIKeyDTKDJVYKTUPSBJ-HLUWFSQJSA-N
XLogP9.24
TPSA197.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.21
LogP ≤ 59.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 11386214
2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;N-methoxymethanamine
CID 91143180
2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine
CID 160943823
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
CID 26985911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoic acid
CID 22849769
2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate
CID 11734098
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxybutanoic acid
CID 165483755
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]butanoic acid
CID 165479235
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2S)-5-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 171702819
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
azane;deuterio(iodo)methane;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]carbamate;hydrate
CID 158182567

Frequently Asked Questions

What is the IUPAC name of ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid (CID 91071304) is ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid is CCO.CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(Cl)(Cl)Cl.O=C(O)C(F)(F)F.
What is the InChIKey of ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid?
The InChIKey is DTKDJVYKTUPSBJ-HLUWFSQJSA-N. The full InChI is InChI=1S/C21H20Cl3NO4.C19H19NO4.C2HF3O2.C2H6O/c1-2-18(19(26)29-12-21(22,23)24)25-20(27)28-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-2-17(18(21)22)20-19(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;3-2(4,5)1(6)7;1-2-3/h3-10,17-18H,2,11-12H2,1H3,(H,25,27);3-10,16-17H,2,11H2,1H3,(H,20,23)(H,21,22);(H,6,7);3H,2H2,1H3/t18-;17-;;/m00../s1.
What are the key properties of ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid?
ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid has a molecular weight of 942.21 g/mol, XLogP of 9.24, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91071304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).