(2S)-5-(((tert-Butoxy)carbonyl)amino)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)pentanoic acid

C₂₅H₃₀N₂O₆CAS 109425-55-0454.52 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₂₅H₃₀N₂O₆
Molar mass: 454.52 g/mol
Exact mass: 454.2104 Da
Melting point: 93–94 °C
logP: 4.69Crippen estimate
Polar surface area: 120.9 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 8
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

109425-55-0

SMILES

CC(C)(C)OC(O)=NCCC[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O

InChIKey

JOOIZTMAHNLNHE-NRFANRHFSA-N

InChI

InChI=1S/C25H30N2O6/c1-25(2,3)33-23(30)26-14-8-13-21(22(28)29)27-24(31)32-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20-21H,8,13-15H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)/t21-/m0/s1

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Names and synonyms

6 names

N-α-Fluorenylmethoxycarbonyl-N-δ-tert-butoxycarbonyl-L-ornithine
L-Ornithine, N5-[(1,1-dimethylethoxy)carbonyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-
N5-[(1,1-Dimethylethoxy)carbonyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-ornithine
(S)-5-[(tert-Butoxycarbonyl)amino]-2-[[[(9H-fluoren-9-yl)methoxy]carbonyl]amino]pentanoic acid
Fmoc-L-orn(boc)-OH
(2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

Work with (2S)-5-(((tert-Butoxy)carbonyl)amino)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)pentanoic 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-orn(boc)-oh118476-89-4Enantiomer

Similar compounds

Fmoc-lys(boc)-OH71989-26-995 % similar Fmoc-L-glutamic acid 5-tert-butyl ester71989-18-975 % similar N-[(1,1-Dimethylethoxy)carbonyl]-3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-D-alanine131570-56-473 % similar Fmoc-L-asp(OtBu)-OH71989-14-573 % similar N-(9-Fluorenylmethoxycarbonyl)-O-tert-butylserine71989-33-869 % similar N2-((9H-Fluoren-9-ylmethoxy)carbonyl)-N6-((2-propen-1-yloxy)carbonyl)-D-lysine214750-75-167 % similar N6-[(1,1-Dimethylethoxy)carbonyl]-N2-[(phenylmethoxy)carbonyl]-L-lysine2389-60-867 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[(phenylmethoxy)carbonyl]-D-ornithine16937-92-165 % similar

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

Same formula

Boc-orn(fmoc)-oh150828-96-9

Elsewhere

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