Fmoc-L-aspartic acid 4-benzyl ester

C₂₆H₂₃NO₆CAS 86060-84-6445.47 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid Ester

Properties

Molecular formula: C₂₆H₂₃NO₆
Molar mass: 445.47 g/mol
Exact mass: 445.1525 Da
logP: 4.11Crippen estimate
Polar surface area: 101.9 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 8
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

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

86060-84-6

SMILES

C1=CC=C(C=C1)COC(=O)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChIKey

OQGAELAJEGGNKG-QHCPKHFHSA-N

InChI

InChI=1S/C26H23NO6/c28-24(32-15-17-8-2-1-3-9-17)14-23(25(29)30)27-26(31)33-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,27,31)(H,29,30)/t23-/m0/s1

Weigh it out

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

Work with Fmoc-L-aspartic acid 4-benzyl 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.

4-(Phenylmethyl) hydrogen N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-aspartate150009-58-8Enantiomer

Similar compounds

Fmoc-O-benzyl-L-serine83792-48-775 % similar Fmoc-phe-oh286460-71-773 % similar Fmoc-D-phenylalanine86123-10-673 % similar Fmoc-orn(Z)-oh138775-07-272 % similar Fmoc-asp(ochex)-oh130304-80-272 % similar Fmoc-asp(oall)-oh146982-24-372 % similar Fmoc-D-asp(oall)-oh177609-12-072 % similar (R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(((benzyloxy)carbonyl)amino)butanoic acid387824-79-572 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Fmoc-L-aspartic acid-1-benzyl ester86060-83-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook