(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(tert-butoxy)-4-oxobutanoic acid

C23H25NO6CAS 129460-09-9411.45 g/mol

Open in Covalent MOL file
OOOHONHOO
CarbamateCarboxylic acidEster

Properties

Molecular formula
C23H25NO6
Molar mass
411.45 g/mol
Exact mass
411.1682 Da
logP
3.71Crippen estimate
Polar surface area
101.9 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
129460-09-9
SMILES
CC(C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChIKey
VZXQYACYLGRQJU-IBGZPJMESA-N
InChI
InChI=1S/C23H25NO6/c1-23(2,3)30-21(27)19(12-20(25)26)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,25,26)/t19-/m0/s1

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Names and synonyms

1 names
  • L-Fmoc-aspartic acid alpha-tert-butyl ester

Work with (S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(tert-butoxy)-4-oxobutanoic 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

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.

Fmoc-D-asp-otbu134098-70-7Enantiomer

Similar compounds

Fmoc-D-glu-otbu109745-15-582 % similar Fmoc-L-glutamic acid 1-tert-butyl ester84793-07-782 % similar Nalpha-fmoc-L-serine tert-butyl ester110797-35-876 % similar Fmoc-L-aspartic acid119062-05-472 % similar Fmoc-D-asp-oh136083-57-372 % similar Fmoc-beta-Glu(OtBu)-OH209252-17-571 % similar Fmoc-L-aspartic acid-1-benzyl ester86060-83-570 % similar Fmoc-gla(otbu)2-oh111662-64-769 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Fmoc-D-aspartic acid beta-tert-butyl ester112883-39-3 Boc-asp(ofm)-oh117014-32-1 N-Alpha-tert-Butyloxycarbonylaspartic acid beta-fluorenylmethyl ester129046-87-3 Fmoc-L-asp(OtBu)-OH71989-14-5

Elsewhere

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