N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfinamide

C20H27N3O4S — CID 71080611

IUPACN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfinamide
SMILESCC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H27N3O4S/c1-15(2)13-22(28(27)18-10-8-17(9-11-18)23(25)26)14-20(24)19(21)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14,21H2,1-2H3/t19-,20+,28?/m0/s1
InChIKeyJWTQAKLZVPFKAF-VWGXNCFZSA-N
MW405.52 g/mol
LogP2.51
Rot. Bonds10

About N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfinamide

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfinamide (PubChem CID 71080611) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfinamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfinamide
PubChem CID71080611
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfinamide
SMILESCC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H27N3O4S/c1-15(2)13-22(28(27)18-10-8-17(9-11-18)23(25)26)14-20(24)19(21)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14,21H2,1-2H3/t19-,20+,28?/m0/s1
InChIKeyJWTQAKLZVPFKAF-VWGXNCFZSA-N
XLogP2.51
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
CID 154522413
(2S,3S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
CID 10514918
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopropyl-4-nitrobenzenesulfonamide
CID 163213927
[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)carbamic acid
CID 68714572
[(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene
CID 170444225
(1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171260882
(2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol
CID 141117226
tris(4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide);bis(tert-butyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate);tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;methane
CID 161478326
(2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride
CID 71519985
4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide
CID 66891192
benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
CID 23385504

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfinamide?
The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfinamide (CID 71080611) is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfinamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfinamide?
The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfinamide is CC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfinamide?
The InChIKey is JWTQAKLZVPFKAF-VWGXNCFZSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-15(2)13-22(28(27)18-10-8-17(9-11-18)23(25)26)14-20(24)19(21)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14,21H2,1-2H3/t19-,20+,28?/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfinamide?
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfinamide has a molecular weight of 405.52 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfinamide is sourced from PubChem (CID 71080611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).