(αR,γS)-γ-[[(1,1-Dimethylethoxy)carbonyl]amino]-α-methyl[1,1′-biphenyl]-4-pentanoic acid

C₂₃H₂₉NO₄CAS 1012341-50-2383.49 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₂₃H₂₉NO₄
Molar mass: 383.49 g/mol
Exact mass: 383.2097 Da
logP: 5.10Crippen estimate
Polar surface area: 79.1 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 7
Stereocentres: R, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers
H413 May cause long lasting harmful effects to aquatic life33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1012341-50-2

SMILES

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

InChIKey

YNELJETWNMPEEH-UZLBHIALSA-N

InChI

InChI=1S/C23H29NO4/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/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26)/t16-,20+/m1/s1

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Names and synonyms

3 names

[1,1′-Biphenyl]-4-pentanoic acid, γ-[[(1,1-dimethylethoxy)carbonyl]amino]-α-methyl-, (αR,γS)-
(2R,4S)-5-(Biphenyl-4-yl)-4-[(tert-butoxycarbonyl)amino]-2-methylpentanoic acid
(2R,4S)-2-Methyl-4-((2-methylpropan-2-yl)oxycarbonylamino)-5-(4-phenylphenyl)pentanoic acid

Work with (αR,γS)-γ-[[(1,1-Dimethylethoxy)carbonyl]amino]-α-methyl[1,1′-biphenyl]-4-pentanoic 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

Boc-L-phenylalanine13734-34-460 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-960 % similar 4-Benzoyl-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine104504-43-058 % similar (3R)-3-(((tert-Butoxy)carbonyl)amino)-4-phenylbutanoic acid101555-61-758 % similar N-[(1,1-Dimethylethoxy)carbonyl]-4-methyl-D-phenylalanine80102-27-855 % similar N-[(1,1-Dimethylethoxy)carbonyl]-L-phenylalanyl-L-phenylalanine13122-90-255 % similar (2E,4R)-5-[1,1′-Biphenyl]-4-yl-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-2-pentenoic acid1012341-48-855 % similar O-Benzyl-N-((tert-butoxy)carbonyl)-L-tyrosine2130-96-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Fmoc-thr(tbu)-ol189337-28-8

Elsewhere

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