(2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid

C21H20F3NO4 — CID 175785765

IUPAC(2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(c1ccc2c(c1)oc1ccc(C=O)cc12)C(F)(F)F)C(=O)O
InChIInChI=1S/C21H20F3NO4/c1-11(2)7-16(20(27)28)25-19(21(22,23)24)13-4-5-14-15-8-12(10-26)3-6-17(15)29-18(14)9-13/h3-6,8-11,16,19,25H,7H2,1-2H3,(H,27,28)/t16-,19?/m0/s1
InChIKeyNLHQPGKMBLGYLZ-UCFFOFKASA-N
MW407.39 g/mol
LogP5.09
Rot. Bonds7

About (2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid (PubChem CID 175785765) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid
PubChem CID175785765
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name(2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(c1ccc2c(c1)oc1ccc(C=O)cc12)C(F)(F)F)C(=O)O
InChIInChI=1S/C21H20F3NO4/c1-11(2)7-16(20(27)28)25-19(21(22,23)24)13-4-5-14-15-8-12(10-26)3-6-17(15)29-18(14)9-13/h3-6,8-11,16,19,25H,7H2,1-2H3,(H,27,28)/t16-,19?/m0/s1
InChIKeyNLHQPGKMBLGYLZ-UCFFOFKASA-N
XLogP5.09
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[[2,2,2-trifluoro-1-[8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]dibenzofuran-3-yl]ethyl]amino]pentanoic acid
CID 166666810
7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
CID 163770911
(2S)-2-[[(1S)-1-[8-(1,2-dimethylimidazol-4-yl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
CID 166677375
methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate
CID 156807056
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 156807179
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(8-methoxydibenzofuran-3-yl)ethyl]amino]pentanamide
CID 163823529
N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 166666921
2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 156807218
N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 166677539
tert-butyl 4-[7-[(1S)-2,2,2-trifluoro-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]dibenzofuran-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166677436
7-[1-[[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-N-[2-(dimethylamino)ethyl]dibenzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
CID 166666821

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid (CID 175785765) is (2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid is CC(C)C[C@H](NC(c1ccc2c(c1)oc1ccc(C=O)cc12)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid?
The InChIKey is NLHQPGKMBLGYLZ-UCFFOFKASA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-11(2)7-16(20(27)28)25-19(21(22,23)24)13-4-5-14-15-8-12(10-26)3-6-17(15)29-18(14)9-13/h3-6,8-11,16,19,25H,7H2,1-2H3,(H,27,28)/t16-,19?/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid has a molecular weight of 407.39 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2,2,2-trifluoro-1-(8-formyldibenzofuran-3-yl)ethyl]amino]pentanoic acid is sourced from PubChem (CID 175785765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).