(2S)-2-(9H-Fuoren-9-ylmethoxycarbonylamino)-6-((1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene)amino)hexanoic acid

C₃₄H₄₂N₂O₆CAS 204777-78-6574.72 g/mol

Open in Covalent MOL file

Alkene Carbamate Carboxylic acid Imine Ketone

Properties

Molecular formula: C₃₄H₄₂N₂O₆
Molar mass: 574.72 g/mol
Exact mass: 574.3043 Da
logP: 6.84Crippen estimate
Polar surface area: 125.3 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 12
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% 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, P317, P321, P330, P337+P317, P362+P364, P501

Identifiers

CAS number

204777-78-6

SMILES

CC(C)CC(=NCCCC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O

InChIKey

LHJJUCZESVFWSO-MHZLTWQESA-N

InChI

InChI=1S/C34H42N2O6/c1-21(2)17-28(31-29(37)18-34(3,4)19-30(31)38)35-16-10-9-15-27(32(39)40)36-33(41)42-20-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h5-8,11-14,21,26-27,37H,9-10,15-20H2,1-4H3,(H,36,41)(H,39,40)/t27-/m0/s1

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

Names and synonyms

1 names

Fmoc-lys(ivdde)-oh

Work with (2S)-2-(9H-Fuoren-9-ylmethoxycarbonylamino)-6-((1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene)amino)hexanoic 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-lys(ivdde)-oh1272755-33-5Enantiomer

Similar compounds

Fmoc-orn(ivdde)-oh1198321-33-396 % similar Fmoc-3-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino]-L-alanine607366-20-182 % similar Fmoc-L-lys(dde)-oh150629-67-780 % similar Fmoc-orn(dde)-oh269062-80-876 % similar Fmoc-asp(odmab)-oh269066-08-272 % similar (R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-((1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl)amino)butanoic acid596797-14-771 % similar Dde-lys(fmoc)-oh156648-40-760 % similar Fmoc-homoarg-oh776277-76-060 % similar

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

Elsewhere

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