chempirical

tert-Butyl [(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitrophenyl)sulfonyl]amino]propyl]carbamate

C25H35N3O7SCAS 191226-98-9521.63 g/mol

Open in Covalent MOL file
NOHHNOOSOON+OO−
AlcoholNitroSulfonamide

Properties

Molecular formula
C25H35N3O7S
Molar mass
521.63 g/mol
Exact mass
521.2196 Da
Melting point
166.5–168.5 °C
logP
3.94Crippen estimate
Polar surface area
142.6 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
11
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
191226-98-9
SMILES
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N=C(O)OC(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey
CQGKCZKCWMWXQP-XZOQPEGZSA-N
InChI
InChI=1S/C25H35N3O7S/c1-18(2)16-27(36(33,34)21-13-11-20(12-14-21)28(31)32)17-23(29)22(15-19-9-7-6-8-10-19)26-24(30)35-25(3,4)5/h6-14,18,22-23,29H,15-17H2,1-5H3,(H,26,30)/t22-,23+/m0/s1

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Names and synonyms

3 names
  • Carbamic acid, N-[(1S,2R)-2-hydroxy-3-[(2-methylpropyl)[(4-nitrophenyl)sulfonyl]amino]-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester
  • Carbamic acid, [2-hydroxy-3-[(2-methylpropyl)[(4-nitrophenyl)sulfonyl]amino]-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester, [R-(R*,S*)]-
  • Carbamic acid, [(1S,2R)-2-hydroxy-3-[(2-methylpropyl)[(4-nitrophenyl)sulfonyl]amino]-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester

Work with tert-Butyl [(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitrophenyl)sulfonyl]amino]propyl]carbamate

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

Amprenavir161814-49-956 % similar Darunavir206361-99-153 % similar 1,1-Dimethylethyl N-[(1S,2R)-2-hydroxy-3-[(2-methylpropyl)amino]-1-(phenylmethyl)propyl]carbamate160232-08-652 % similar 1,1-Dimethylethyl N-[(1S,2R)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]carbamate162536-40-551 % similar 1,1-Dimethylethyl N-[(1S,2S)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]carbamate165727-45-751 % similar N-(tert-Butoxycarbonyl)-L-phenylalanine P-nitrophenyl ester7535-56-051 % similar N-(tert-Butoxycarbonyl)-4-nitro-L-phenylalanine33305-77-048 % similar 4-Amino-N-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-isobutylbenzenesulfonamide169280-56-246 % similar

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

Elsewhere

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