(2S)-2-(2-dibenzofuran-2-yl-2-oxoethyl)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]tetradecanoic acid

C30H34F3NO6 — CID 172865447

IUPAC(2S)-2-(2-dibenzofuran-2-yl-2-oxoethyl)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]tetradecanoic acid
SMILESCCCCCCCCCCCC(=O)[C@](CC(=O)c1ccc2oc3ccccc3c2c1)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C30H34F3NO6/c1-2-3-4-5-6-7-8-9-10-15-26(36)29(28(38)39,34-27(37)30(31,32)33)19-23(35)20-16-17-25-22(18-20)21-13-11-12-14-24(21)40-25/h11-14,16-18H,2-10,15,19H2,1H3,(H,34,37)(H,38,39)/t29-/m0/s1
InChIKeyZXSBGCGMVHHFIX-LJAQVGFWSA-N
MW561.60 g/mol
LogP7.15
Rot. Bonds16

About (2S)-2-(2-dibenzofuran-2-yl-2-oxoethyl)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]tetradecanoic acid

(2S)-2-(2-dibenzofuran-2-yl-2-oxoethyl)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]tetradecanoic acid (PubChem CID 172865447) has the molecular formula C30H34F3NO6 and a molecular weight of 561.60 g/mol. Its IUPAC name is (2S)-2-(2-dibenzofuran-2-yl-2-oxoethyl)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]tetradecanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-dibenzofuran-2-yl-2-oxoethyl)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]tetradecanoic acid
PubChem CID172865447
Molecular FormulaC30H34F3NO6
Molecular Weight561.60 g/mol
Exact Mass561.23
IUPAC Name(2S)-2-(2-dibenzofuran-2-yl-2-oxoethyl)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]tetradecanoic acid
SMILESCCCCCCCCCCCC(=O)[C@](CC(=O)c1ccc2oc3ccccc3c2c1)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C30H34F3NO6/c1-2-3-4-5-6-7-8-9-10-15-26(36)29(28(38)39,34-27(37)30(31,32)33)19-23(35)20-16-17-25-22(18-20)21-13-11-12-14-24(21)40-25/h11-14,16-18H,2-10,15,19H2,1H3,(H,34,37)(H,38,39)/t29-/m0/s1
InChIKeyZXSBGCGMVHHFIX-LJAQVGFWSA-N
XLogP7.15
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-(2-dibenzofuran-2-yl-2-oxoethyl)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]tetradecanoic acid with MolForge

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Related Compounds

[4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoyl] 4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 57262069
N-propyldibenzofuran-2-carboxamide
CID 19048225
dibenzofuran-2-yl N-hexylcarbamate
CID 15229767
N-dibenzofuran-2-yl-2,2,2-trifluoroacetamide
CID 5196274
1-dibenzofuran-2-yl-2-phenylethanone
CID 15691957
1-dibenzofuran-2-yl-3-methylbutan-1-one
CID 43160223
1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one
CID 118288594
methyl dibenzofuran-2-carboxylate
CID 3702628
[4-(dibenzofuran-2-carbonyl)phenyl]-dibenzofuran-2-ylmethanone
CID 71375763
N'-benzyl-N-methylidenedibenzofuran-2-carboximidamide;chloromethane
CID 142505018
ethyl 2-dibenzofuran-2-yl-2,2-difluoroacetate
CID 177468508
1-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)ethanone
CID 170226916

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-dibenzofuran-2-yl-2-oxoethyl)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]tetradecanoic acid?
The IUPAC name of (2S)-2-(2-dibenzofuran-2-yl-2-oxoethyl)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]tetradecanoic acid (CID 172865447) is (2S)-2-(2-dibenzofuran-2-yl-2-oxoethyl)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]tetradecanoic acid.
What is the SMILES notation for (2S)-2-(2-dibenzofuran-2-yl-2-oxoethyl)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]tetradecanoic acid?
The canonical SMILES for (2S)-2-(2-dibenzofuran-2-yl-2-oxoethyl)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]tetradecanoic acid is CCCCCCCCCCCC(=O)[C@](CC(=O)c1ccc2oc3ccccc3c2c1)(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(2-dibenzofuran-2-yl-2-oxoethyl)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]tetradecanoic acid?
The InChIKey is ZXSBGCGMVHHFIX-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H34F3NO6/c1-2-3-4-5-6-7-8-9-10-15-26(36)29(28(38)39,34-27(37)30(31,32)33)19-23(35)20-16-17-25-22(18-20)21-13-11-12-14-24(21)40-25/h11-14,16-18H,2-10,15,19H2,1H3,(H,34,37)(H,38,39)/t29-/m0/s1.
What are the key properties of (2S)-2-(2-dibenzofuran-2-yl-2-oxoethyl)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]tetradecanoic acid?
(2S)-2-(2-dibenzofuran-2-yl-2-oxoethyl)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]tetradecanoic acid has a molecular weight of 561.60 g/mol, XLogP of 7.15, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-dibenzofuran-2-yl-2-oxoethyl)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]tetradecanoic acid is sourced from PubChem (CID 172865447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).