Phenylalanin-isobutylboronsaure-ester

C₂₄H₃₈BClN₂O₃CAS 205393-21-1448.84 g/mol

Open in Covalent MOL file

Amide Boronic ester Primary amine

Properties

Molecular formula: C₂₄H₃₈BClN₂O₃
Molar mass: 448.84 g/mol
Exact mass: 448.2664 Da
logP: 3.78Crippen estimate
Polar surface area: 73.6 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 7
Stereocentres: R, S, S, S, R, Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H318 Causes serious eye damage100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P272, P280, P301+P316, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P333+P317, P362+P364, P405, P501

Identifiers

CAS number

205393-21-1

SMILES

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)N.Cl

InChIKey

BYRWVECJDRGBAH-UMPWXGAWSA-N

InChI

InChI=1S/C24H37BN2O3.ClH/c1-15(2)11-21(27-22(28)18(26)12-16-9-7-6-8-10-16)25-29-20-14-17-13-19(23(17,3)4)24(20,5)30-25;/h6-10,15,17-21H,11-14,26H2,1-5H3,(H,27,28);1H/t17-,18-,19-,20+,21-,24-;/m0./s1

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Names and synonyms

1 names

Bortezomib intermediates ii

Work with Phenylalanin-isobutylboronsaure-ester

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

4,6-Methano-1,3,2-benzodioxaborole-2-methanamine, hexahydro-3a,8,8-trimethyl-α-(2-methylpropyl)-, (αR,3aS,4S,6S,7aR)-, 2,2,2-trifluoroacetate (1:1)179324-87-948 % similar Pyrrolidine, 2-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-, hydrochloride (1:1), (2R)-147208-69-347 % similar Leucylphenylalanine56217-82-441 % similar 2-Methylpropaneboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester84110-34-939 % similar (S)-Phenylalanine tert-butyl ester hydrochloride15100-75-138 % similar tert-Butyl (2R)-2-amino-3-phenylpropanoate hydrochloride3403-25-638 % similar Phenylalanine amide hydrochloride65864-22-436 % similar H-D-Phe-nh2 hcl71666-94-936 % similar

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

Elsewhere

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