(2E,4R)-5-[1,1′-Biphenyl]-4-yl-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-2-pentenoic acid

C₂₃H₂₇NO₄CAS 1012341-48-8381.47 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid

Properties

Molecular formula: C₂₃H₂₇NO₄
Molar mass: 381.47 g/mol
Exact mass: 381.1940 Da
logP: 5.02Crippen estimate
Polar surface area: 79.1 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 6
Stereocentres: Rin SMILES atom order

Identifiers

CAS number

1012341-48-8

SMILES

C/C(=C[C@@H](Cc1ccc(-c2ccccc2)cc1)N=C(O)OC(C)(C)C)C(=O)O

InChIKey

JXTNUXJSXXIIFE-VISDOYDDSA-N

InChI

InChI=1S/C23H27NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-14,20H,15H2,1-4H3,(H,24,27)(H,25,26)/b16-14+/t20-/m0/s1

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Names and synonyms

1 names

2-Pentenoic acid, 5-[1,1′-biphenyl]-4-yl-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-, (2E,4R)-

Work with (2E,4R)-5-[1,1′-Biphenyl]-4-yl-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-2-pentenoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(αR,γS)-γ-[[(1,1-Dimethylethoxy)carbonyl]amino]-α-methyl[1,1′-biphenyl]-4-pentanoic acid1012341-50-255 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-951 % similar (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenebutanoic acid101555-61-749 % similar 4-Benzoyl-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine104504-43-048 % similar N-Boc phenylalanyl chloride102123-74-048 % similar Boc-D-4,4'-biphenylalanine128779-47-548 % similar N-[(1,1-Dimethylethoxy)carbonyl]-L-phenylalanyl-L-phenylalanine13122-90-247 % similar N-[(1,1-Dimethylethoxy)carbonyl]-O-(phenylmethyl)-L-tyrosine2130-96-346 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

N-Fmoc-8-aminooctanoic acid126631-93-4

Elsewhere

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