chempirical

1,1-Dimethylethyl N-[(1S,3S,4S)-4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]carbamate butanedioate (2:1)

C27H38N2O7CAS 183388-64-9502.61 g/mol

Open in Covalent MOL file
OONHOHNH2OHOOOH
AlcoholCarboxylic acidPrimary amine

Properties

Molecular formula
C27H38N2O7
Molar mass
502.61 g/mol
Exact mass
502.2679 Da
logP
3.58Crippen estimate
Polar surface area
162.7 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
11
Stereocentres
S, S, Sin SMILES atom order

Identifiers

CAS number
183388-64-9
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1.O=C(O)CCC(=O)O
InChIKey
ZICUGSIJUKRRJL-OCIDDWSYSA-N
InChI
InChI=1S/C23H32N2O3.C4H6O4/c1-23(2,3)28-22(27)25-19(14-17-10-6-4-7-11-17)16-21(26)20(24)15-18-12-8-5-9-13-18;5-3(6)1-2-4(7)8/h4-13,19-21,26H,14-16,24H2,1-3H3,(H,25,27);1-2H2,(H,5,6)(H,7,8)/t19-,20-,21-;/m0./s1

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

Names and synonyms

5 names
  • Butanedioic acid, compd. with 1,1-dimethylethyl N-[(1S,3S,4S)-4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]carbamate (1:2)
  • Butanedioic acid, compd. with [1S-(1R*,3R*,4R*)]-1,1-dimethylethyl [4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]carbamate (1:2)
  • Butanedioic acid, compd. with 1,1-dimethylethyl [(1S,3S,4S)-4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]carbamate (1:2)
  • Carbamic acid, [4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]-, 1,1-dimethylethyl ester, [1S-(1R*,3R*,4R*)]-, butanedioate (2:1) (salt)
  • Carbamic acid, [(1S,3S,4S)-4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]-, 1,1-dimethylethyl ester, butanedioate (2:1) (salt)

Work with 1,1-Dimethylethyl N-[(1S,3S,4S)-4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]carbamate butanedioate (2:1)

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

(βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepentanoic acid218608-83-456 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepentanoic acid218608-84-556 % similar (βR)-4-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-86-555 % similar (βS)-4-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270065-89-955 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-methylbenzenebutanoic acid270062-93-654 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenebutanoic acid270062-96-952 % similar (βR)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid218608-96-952 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid270065-71-952 % similar

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

Elsewhere

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