chempirical

(2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-[[(phenylmethoxy)carbonyl]amino]butanoic acid

C27H26N2O6CAS 252049-08-4474.51 g/mol

Open in Covalent MOL file
OOHNHOONHOO
Carboxylic acid

Properties

Molecular formula
C27H26N2O6
Molar mass
474.51 g/mol
Exact mass
474.1791 Da
Melting point
118 °C
logP
4.70Crippen estimate
Polar surface area
120.9 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
9
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
252049-08-4
SMILES
O=C(O)[C@H](CCN=C(O)OCc1ccccc1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChIKey
VHBSCTCUNZLWCT-DEOSSOPVSA-N
InChI
InChI=1S/C27H26N2O6/c30-25(31)24(14-15-28-26(32)34-16-18-8-2-1-3-9-18)29-27(33)35-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,32)(H,29,33)(H,30,31)/t24-/m0/s1

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Names and synonyms

2 names
  • Butanoic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-[[(phenylmethoxy)carbonyl]amino]-, (2S)-
  • (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(((benzyloxy)carbonyl)amino)butanoic acid

Work with (2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-[[(phenylmethoxy)carbonyl]amino]butanoic 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

3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-N-[(phenylmethoxy)carbonyl]-L-alanine142855-80-982 % similar 5-(Phenylmethyl) hydrogen N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-glutamate123639-61-280 % similar 4-(Phenylmethyl) hydrogen N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-aspartate150009-58-875 % similar Fmoc-L-phenylalanine35661-40-671 % similar N2,N6-Bis[(phenylmethoxy)carbonyl]-L-lysine405-39-068 % similar N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-D-glutamine112898-00-766 % similar N2-(9-Fluorenylmethoxycarbonyl)-L-glutamine71989-20-366 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-5-methyl-L-norleucine180414-94-266 % similar

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

Elsewhere

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