4-Amino-N-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-isobutylbenzenesulfonamide

C₂₀H₂₉N₃O₃SCAS 169280-56-2391.53 g/mol

Open in Covalent MOL file

Alcohol Primary amine Sulfonamide

Properties

Molecular formula: C₂₀H₂₉N₃O₃S
Molar mass: 391.53 g/mol
Exact mass: 391.1930 Da
logP: 1.85Crippen estimate
Polar surface area: 109.7 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 9
Stereocentres: R, Sin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction100% of notifiers
H318 Causes serious eye damage100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers
H412 Harmful to aquatic life with long lasting effects100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264+P265, P272, P273, P280, P302+P352, P305+P354+P338, P317, P319, P321, P333+P317, P362+P364, P501

Identifiers

CAS number

169280-56-2

SMILES

CC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1

InChIKey

NUMJNKDUHFCFJO-VQTJNVASSA-N

InChI

InChI=1S/C20H29N3O3S/c1-15(2)13-23(27(25,26)18-10-8-17(21)9-11-18)14-20(24)19(22)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14,21-22H2,1-2H3/t19-,20+/m0/s1

Weigh it out

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

Names and synonyms

4 names

Benzenesulfonamide, 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-
Benzenesulfonamide, 4-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-, [R-(R*,S*)]-
4-Amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
N-((2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-aminobenzenesulfonamide

Work with 4-Amino-N-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-isobutylbenzenesulfonamide

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

[(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl-[(4-aminophenyl)sulfonyl]amino] propyl]-carbamic acid tert-butyl ester183004-94-662 % similar Amprenavir161814-49-958 % similar Darunavir206361-99-154 % similar Darunavir ethanolate635728-49-350 % similar Fosamprenavir226700-79-446 % similar tert-Butyl [(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitrophenyl)sulfonyl]amino]propyl]carbamate191226-98-946 % similar Fosamprenavir calcium226700-81-842 % similar 4-(Pyrrolidine-1-sulfonyl)aniline88327-91-740 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook