[(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene

C11H17N2O3S- — CID 170444225

IUPAC[(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene
SMILESCN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C11H18N2O3S/c1-13(17(15)16)8-11(14)10(12)7-9-5-3-2-4-6-9/h2-6,10-11,14H,7-8,12H2,1H3,(H,15,16)/p-1/t10-,11+/m0/s1
InChIKeyBUCHKJOIUKMELV-WDEREUQCSA-M
MW257.33 g/mol
LogP-0.36
Rot. Bonds6

About [(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene

[(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene (PubChem CID 170444225) has the molecular formula C11H17N2O3S- and a molecular weight of 257.33 g/mol. Its IUPAC name is [(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene.

Molecular Properties

Compound Name[(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene
PubChem CID170444225
Molecular FormulaC11H17N2O3S-
Molecular Weight257.33 g/mol
Exact Mass257.10
IUPAC Name[(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene
SMILESCN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C11H18N2O3S/c1-13(17(15)16)8-11(14)10(12)7-9-5-3-2-4-6-9/h2-6,10-11,14H,7-8,12H2,1H3,(H,15,16)/p-1/t10-,11+/m0/s1
InChIKeyBUCHKJOIUKMELV-WDEREUQCSA-M
XLogP-0.36
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze [(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)carbamic acid
CID 68714572
(2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol
CID 141117226
3,4-diamino-1-phenylbutan-2-ol
CID 66646271
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfinamide
CID 71080611
(3R,4S)-4-amino-3-hydroxy-5-phenylpentan-2-one
CID 59897360
4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
(2S,3S,5R)-2,5-diamino-1,6-diphenylhexan-3-ol
CID 22885973
(2S,3S)-3-amino-4-phenylbutane-1,2-diol;hydrochloride
CID 139714865
(2R,3R)-3-amino-1-chloro-4-phenylbutan-2-ol
CID 89399982

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene?
The IUPAC name of [(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene (CID 170444225) is [(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene.
What is the SMILES notation for [(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene?
The canonical SMILES for [(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene is CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)[O-].
What is the InChIKey of [(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene?
The InChIKey is BUCHKJOIUKMELV-WDEREUQCSA-M. The full InChI is InChI=1S/C11H18N2O3S/c1-13(17(15)16)8-11(14)10(12)7-9-5-3-2-4-6-9/h2-6,10-11,14H,7-8,12H2,1H3,(H,15,16)/p-1/t10-,11+/m0/s1.
What are the key properties of [(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene?
[(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene has a molecular weight of 257.33 g/mol, XLogP of -0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene is sourced from PubChem (CID 170444225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).