Boc-S-trityl-D-cysteine

C₂₇H₂₉NO₄SCAS 87494-13-1463.59 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid Sulfide

Properties

Molecular formula: C₂₇H₂₉NO₄S
Molar mass: 463.59 g/mol
Exact mass: 463.1817 Da
logP: 5.69Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 8
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

87494-13-1

SMILES

CC(C)(C)OC(=O)N[C@H](CSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O

InChIKey

JDTOWOURWBDELG-HSZRJFAPSA-N

InChI

InChI=1S/C27H29NO4S/c1-26(2,3)32-25(31)28-23(24(29)30)19-33-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3,(H,28,31)(H,29,30)/t23-/m1/s1

Weigh it out

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Work with Boc-S-trityl-D-cysteine

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.

N-[(1,1-Dimethylethoxy)carbonyl]-S-(triphenylmethyl)-L-cysteine21947-98-8Enantiomer

Similar compounds

Boc-D-cys(bzl)-oh102830-49-969 % similar N-Fmoc-S-trityl-D-cysteine167015-11-467 % similar Boc-cys(tbu)-oh56976-06-867 % similar Boc-N-beta-trityl-L-asparagine132388-68-266 % similar Boc-D-asn(trt)-oh210529-01-466 % similar Boc-dl-phe-oh4530-18-166 % similar Boc-L-homophenylalanine100564-78-165 % similar Boc-D-homophenylalanine82732-07-865 % similar

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

Elsewhere

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