(3R,4S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-methylhexanoic acid

C22H25NO4CAS 193954-27-7367.45 g/mol

Open in Covalent MOL file
OHONHOO
Carboxylic acid

Properties

Molecular formula
C22H25NO4
Molar mass
367.45 g/mol
Exact mass
367.1784 Da
Melting point
98–100 °C
logP
4.62Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
7
Stereocentres
S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
193954-27-7
SMILES
CC[C@H](C)[C@@H](CC(=O)O)N=C(O)OCC1c2ccccc2-c2ccccc21
InChIKey
VHZUUIWBAYOCDD-VBKZILBWSA-N
InChI
InChI=1S/C22H25NO4/c1-3-14(2)20(12-21(24)25)23-22(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,23,26)(H,24,25)/t14-,20+/m0/s1

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Names and synonyms

3 names
  • Hexanoic acid, 3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-methyl-, (3R,4S)-
  • Hexanoic acid, 3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-methyl-, [R-(R*,S*)]-
  • (3R,4S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-methylhexanoic acid

Work with (3R,4S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-methylhexanoic 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

Similar compounds

N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-alloisoleucine251316-98-069 % similar N-Fmoc-L-isoleucine71989-23-669 % similar (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid209252-16-461 % similar (R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(tert-butoxy)butanoic acid203854-51-761 % similar (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzenepentanoic acid269398-87-060 % similar (3S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-5-hexenoic acid270263-04-259 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-methylbenzenebutanoic acid270062-91-459 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-methylbenzenebutanoic acid270062-97-059 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Fmoc-N-methyl-L-leucine103478-62-2 N-(((9H-Fluoren-9-yl)methoxy)carbonyl)-N-methyl-D-leucine103478-63-3 Fmoc-N-methyl-L-norleucine112883-42-8 Fmoc-7-amino-heptanoic acid127582-76-7 Fmoc-N-methyl-L-isoleucine138775-22-1 Fmoc-T-butyl-L-alanine139551-74-9 N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-5-methyl-L-norleucine180414-94-2 Fmoc-L-beta-homoleucine193887-44-4

Elsewhere

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