methyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate

C26H25NO4S — CID 151229341

IUPACmethyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate
SMILESCOC(=O)[C@@H](NS(=O)c1ccc(C#Cc2ccccc2-c2ccc(C)cc2)cc1)[C@@H](C)O
InChIInChI=1S/C26H25NO4S/c1-18-8-13-22(14-9-18)24-7-5-4-6-21(24)15-10-20-11-16-23(17-12-20)32(30)27-25(19(2)28)26(29)31-3/h4-9,11-14,16-17,19,25,27-28H,1-3H3/t19-,25+,32?/m1/s1
InChIKeyNNYIOJDJJAODTK-DRGYUIEYSA-N
MW447.56 g/mol
LogP3.60
Rot. Bonds6

About methyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate

methyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate (PubChem CID 151229341) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate
PubChem CID151229341
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Namemethyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate
SMILESCOC(=O)[C@@H](NS(=O)c1ccc(C#Cc2ccccc2-c2ccc(C)cc2)cc1)[C@@H](C)O
InChIInChI=1S/C26H25NO4S/c1-18-8-13-22(14-9-18)24-7-5-4-6-21(24)15-10-20-11-16-23(17-12-20)32(30)27-25(19(2)28)26(29)31-3/h4-9,11-14,16-17,19,25,27-28H,1-3H3/t19-,25+,32?/m1/s1
InChIKeyNNYIOJDJJAODTK-DRGYUIEYSA-N
XLogP3.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate with MolForge

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Related Compounds

methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate
CID 100932406
(S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide
CID 11067199
methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate
CID 134846051
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate
CID 11108581
methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate
CID 43623176
methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate
CID 10759809
methyl (Z)-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100932410
methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
CID 130347727
2-[2-(4-methylphenyl)ethynyl]phenol
CID 20579578
ethyl 4-(2-phenylphenyl)but-3-ynoate
CID 170472035
benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate
CID 11385270

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate?
The IUPAC name of methyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate (CID 151229341) is methyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate is COC(=O)[C@@H](NS(=O)c1ccc(C#Cc2ccccc2-c2ccc(C)cc2)cc1)[C@@H](C)O.
What is the InChIKey of methyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate?
The InChIKey is NNYIOJDJJAODTK-DRGYUIEYSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-18-8-13-22(14-9-18)24-7-5-4-6-21(24)15-10-20-11-16-23(17-12-20)32(30)27-25(19(2)28)26(29)31-3/h4-9,11-14,16-17,19,25,27-28H,1-3H3/t19-,25+,32?/m1/s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate?
methyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate has a molecular weight of 447.56 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate is sourced from PubChem (CID 151229341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).