chempirical

Boc-D-alanine methyl ester

C9H17NO4CAS 91103-47-8203.24 g/mol

Open in Covalent MOL file
OONHOO
CarbamateEster

Properties

Molecular formula
C9H17NO4
Molar mass
203.24 g/mol
Exact mass
203.1158 Da
logP
1.07Crippen estimate
Polar surface area
64.6 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2
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
91103-47-8
SMILES
C[C@H](C(=O)OC)NC(=O)OC(C)(C)C
InChIKey
GJDICGOCZGRDFM-ZCFIWIBFSA-N
InChI
InChI=1S/C9H17NO4/c1-6(7(11)13-5)10-8(12)14-9(2,3)4/h6H,1-5H3,(H,10,12)/t6-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Boc-D-ala-ome

Work with Boc-D-alanine methyl 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

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.

Boc-L-alanine methyl ester28875-17-4Enantiomer

Similar compounds

Boc-val-ome58561-04-968 % similar Boc-leu-ome63096-02-663 % similar Methyl N-(tert-butoxycarbonyl)-L-threoninate79479-07-563 % similar Methyl cis-3-(boc-amino)C...142733-63-962 % similar Methyl cis-4-(boc-amino)cyclohexanecarboxylate146307-51-960 % similar Boc-3-iodo-D-alanine methyl ester170848-34-760 % similar Boc-L-serine methyl ester2766-43-060 % similar Boc-dl-alanine3744-87-459 % similar

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

Same formula

(R)-3-((tert-Butoxycarbonyl)amino)-2-methylpropanoic acid132696-45-8 tert-Butoxycarbonylamino-acetic acid ethyl ester14719-37-0 Boc-N-ethyl glycine149794-10-5 (3S)-3-(((tert-Butoxy)carbonyl)amino)butanoic acid158851-30-0 (3R)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]butanoic acid159991-23-8 Boc-N-methyl-L-alanine16948-16-6 (3R,4S)-tert-Butyl 3,4-dihydroxypyrrolidine-1-carboxylate186393-22-6 (S)-3-(Boc-amino)-2-methylpropionic acid190897-47-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook