dimethyl-[(2S)-2-methyl-3-(4-phenylphenyl)-3-propanoyloxy-4-(2,3,5,6-tetrafluorophenyl)butyl]azanium

C28H30F4NO2+ — CID 164732589

IUPACdimethyl-[(2S)-2-methyl-3-(4-phenylphenyl)-3-propanoyloxy-4-(2,3,5,6-tetrafluorophenyl)butyl]azanium
SMILESCCC(=O)OC(Cc1c(F)c(F)cc(F)c1F)(c1ccc(-c2ccccc2)cc1)[C@@H](C)C[NH+](C)C
InChIInChI=1S/C28H29F4NO2/c1-5-25(34)35-28(18(2)17-33(3)4,16-22-26(31)23(29)15-24(30)27(22)32)21-13-11-20(12-14-21)19-9-7-6-8-10-19/h6-15,18H,5,16-17H2,1-4H3/p+1/t18-,28?/m0/s1
InChIKeyOBHFPWYUGJLNNL-BVFFRPSBSA-O
MW488.55 g/mol
LogP5.08
Rot. Bonds9

About dimethyl-[(2S)-2-methyl-3-(4-phenylphenyl)-3-propanoyloxy-4-(2,3,5,6-tetrafluorophenyl)butyl]azanium

dimethyl-[(2S)-2-methyl-3-(4-phenylphenyl)-3-propanoyloxy-4-(2,3,5,6-tetrafluorophenyl)butyl]azanium (PubChem CID 164732589) has the molecular formula C28H30F4NO2+ and a molecular weight of 488.55 g/mol. Its IUPAC name is dimethyl-[(2S)-2-methyl-3-(4-phenylphenyl)-3-propanoyloxy-4-(2,3,5,6-tetrafluorophenyl)butyl]azanium.

Molecular Properties

Compound Namedimethyl-[(2S)-2-methyl-3-(4-phenylphenyl)-3-propanoyloxy-4-(2,3,5,6-tetrafluorophenyl)butyl]azanium
PubChem CID164732589
Molecular FormulaC28H30F4NO2+
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Namedimethyl-[(2S)-2-methyl-3-(4-phenylphenyl)-3-propanoyloxy-4-(2,3,5,6-tetrafluorophenyl)butyl]azanium
SMILESCCC(=O)OC(Cc1c(F)c(F)cc(F)c1F)(c1ccc(-c2ccccc2)cc1)[C@@H](C)C[NH+](C)C
InChIInChI=1S/C28H29F4NO2/c1-5-25(34)35-28(18(2)17-33(3)4,16-22-26(31)23(29)15-24(30)27(22)32)21-13-11-20(12-14-21)19-9-7-6-8-10-19/h6-15,18H,5,16-17H2,1-4H3/p+1/t18-,28?/m0/s1
InChIKeyOBHFPWYUGJLNNL-BVFFRPSBSA-O
XLogP5.08
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze dimethyl-[(2S)-2-methyl-3-(4-phenylphenyl)-3-propanoyloxy-4-(2,3,5,6-tetrafluorophenyl)butyl]azanium with MolForge

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Related Compounds

[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride
CID 15329
(4R,6S)-6-(dimethylamino)-4-(4-phenylphenyl)-4-(2,3,5,6-tetrafluorophenyl)heptan-3-one
CID 154665968
[3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate
CID 56845867
1,1-difluoro-1-(4-phenylphenyl)propan-2-one
CID 71022279
3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid
CID 117442171
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate
CID 8921301
2-[4-(4-propylphenyl)phenyl]-2-(3,4,5-trifluorophenoxy)propanedioic acid
CID 16743270
2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
CID 121494079
(2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid
CID 13391242
methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate
CID 98040440
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
(3-hydroxy-2-methyl-3,4-diphenylbutyl)-dimethylazanium chloride
CID 44723488

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(2S)-2-methyl-3-(4-phenylphenyl)-3-propanoyloxy-4-(2,3,5,6-tetrafluorophenyl)butyl]azanium?
The IUPAC name of dimethyl-[(2S)-2-methyl-3-(4-phenylphenyl)-3-propanoyloxy-4-(2,3,5,6-tetrafluorophenyl)butyl]azanium (CID 164732589) is dimethyl-[(2S)-2-methyl-3-(4-phenylphenyl)-3-propanoyloxy-4-(2,3,5,6-tetrafluorophenyl)butyl]azanium.
What is the SMILES notation for dimethyl-[(2S)-2-methyl-3-(4-phenylphenyl)-3-propanoyloxy-4-(2,3,5,6-tetrafluorophenyl)butyl]azanium?
The canonical SMILES for dimethyl-[(2S)-2-methyl-3-(4-phenylphenyl)-3-propanoyloxy-4-(2,3,5,6-tetrafluorophenyl)butyl]azanium is CCC(=O)OC(Cc1c(F)c(F)cc(F)c1F)(c1ccc(-c2ccccc2)cc1)[C@@H](C)C[NH+](C)C.
What is the InChIKey of dimethyl-[(2S)-2-methyl-3-(4-phenylphenyl)-3-propanoyloxy-4-(2,3,5,6-tetrafluorophenyl)butyl]azanium?
The InChIKey is OBHFPWYUGJLNNL-BVFFRPSBSA-O. The full InChI is InChI=1S/C28H29F4NO2/c1-5-25(34)35-28(18(2)17-33(3)4,16-22-26(31)23(29)15-24(30)27(22)32)21-13-11-20(12-14-21)19-9-7-6-8-10-19/h6-15,18H,5,16-17H2,1-4H3/p+1/t18-,28?/m0/s1.
What are the key properties of dimethyl-[(2S)-2-methyl-3-(4-phenylphenyl)-3-propanoyloxy-4-(2,3,5,6-tetrafluorophenyl)butyl]azanium?
dimethyl-[(2S)-2-methyl-3-(4-phenylphenyl)-3-propanoyloxy-4-(2,3,5,6-tetrafluorophenyl)butyl]azanium has a molecular weight of 488.55 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(2S)-2-methyl-3-(4-phenylphenyl)-3-propanoyloxy-4-(2,3,5,6-tetrafluorophenyl)butyl]azanium is sourced from PubChem (CID 164732589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).