Fmoc-4-nitro-D-phenylalanine

C₂₄H₂₀N₂O₆CAS 177966-63-1432.43 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid Nitro

Properties

Molecular formula: C₂₄H₂₀N₂O₆
Molar mass: 432.43 g/mol
Exact mass: 432.1321 Da
logP: 4.13Crippen estimate
Polar surface area: 118.8 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 7
Stereocentres: Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% 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, 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

177966-63-1

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC4=CC=C(C=C4)[N+](=O)[O-])C(=O)O

InChIKey

RZRRJPNDKJOLHI-JOCHJYFZSA-N

InChI

InChI=1S/C24H20N2O6/c27-23(28)22(13-15-9-11-16(12-10-15)26(30)31)25-24(29)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,25,29)(H,27,28)/t22-/m1/s1

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

Names and synonyms

1 names

Fmoc-D-4-nitrophe

Work with Fmoc-4-nitro-D-phenylalanine

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-4-nitro-L-phenylalanine95753-55-2Enantiomer

Similar compounds

Fmoc-3-nitro-L-tyrosine136590-09-575 % similar Fmoc-phe-oh286460-71-774 % similar Fmoc-D-phenylalanine86123-10-674 % similar Fmoc-D-tyr-oh112883-29-173 % similar (2S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(4-hydroxyphenyl)propanoic acid92954-90-073 % similar Fmoc-L-4,4'-biphenylalanine199110-64-072 % similar Fmoc-(R)-3-amino-4-(4-nitro-phenyl)-butyric acid269398-78-971 % similar Fmoc-D-4-chlorophe142994-19-271 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Fmoc-L-3-nitrophenylalanine206060-42-6 (2S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(2-nitrophenyl)propanoic acid210282-30-7 (R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(2-nitrophenyl)propanoic acid478183-70-9 N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-nitro-D-phenylalanine478183-71-0

Elsewhere

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