Boc-D-bpa-oh

C₂₁H₂₃NO₅CAS 117666-94-1369.42 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid Ketone

Properties

Molecular formula: C₂₁H₂₃NO₅
Molar mass: 369.42 g/mol
Exact mass: 369.1576 Da
logP: 3.44Crippen estimate
Polar surface area: 92.7 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 6
Stereocentres: Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

117666-94-1

SMILES

CC(C)(C)OC(=O)N[C@H](CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)O

InChIKey

HIQJNYPOWPXYIC-QGZVFWFLSA-N

InChI

InChI=1S/C21H23NO5/c1-21(2,3)27-20(26)22-17(19(24)25)13-14-9-11-16(12-10-14)18(23)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,22,26)(H,24,25)/t17-/m1/s1

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Names and synonyms

1 names

Boc-4-benzoyl-D-phenylalanine

Work with Boc-D-bpa-oh

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

4-Benzoyl-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine104504-43-0Enantiomer

Similar compounds

Boc-dl-phe-oh4530-18-181 % similar Boc-D-4,4'-biphenylalanine128779-47-578 % similar Boc-L-4,4'-biphenylalanine147923-08-878 % similar Boc-D-tyr-oh70642-86-372 % similar Boc-D-tyr(bzl)-oh63769-58-471 % similar Boc-4-iodo-D-phenylalanine176199-35-269 % similar Boc-L-4-fluorophe41153-30-469 % similar (2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid47375-34-869 % similar

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

Same formula

Allocryptopine485-91-6

Elsewhere

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