methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate

C19H21NO3S — CID 100932406

IUPACmethyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate
SMILESC=C[C@@H](C(=O)OC)[C@@H](NS(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-4-17(19(21)23-3)18(15-8-6-5-7-9-15)20-24(22)16-12-10-14(2)11-13-16/h4-13,17-18,20H,1H2,2-3H3/t17-,18+,24?/m1/s1
InChIKeyZEPILIOUZKCHJB-IHHKOXMGSA-N
MW343.45 g/mol
LogP3.32
Rot. Bonds7

About methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate

methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate (PubChem CID 100932406) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate
PubChem CID100932406
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Namemethyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate
SMILESC=C[C@@H](C(=O)OC)[C@@H](NS(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-4-17(19(21)23-3)18(15-8-6-5-7-9-15)20-24(22)16-12-10-14(2)11-13-16/h4-13,17-18,20H,1H2,2-3H3/t17-,18+,24?/m1/s1
InChIKeyZEPILIOUZKCHJB-IHHKOXMGSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100961679
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate
CID 11279844
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide
CID 10992203
tert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate
CID 102383304
ethane;methyl 2-phenylbut-3-enoate
CID 177056138
(S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide
CID 11273733
methyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate
CID 10092393
methyl (2S,3R)-3-hydroxy-2-[[4-[2-[2-(4-methylphenyl)phenyl]ethynyl]phenyl]sulfinylamino]butanoate
CID 151229341

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate?
The IUPAC name of methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate (CID 100932406) is methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate.
What is the SMILES notation for methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate?
The canonical SMILES for methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate is C=C[C@@H](C(=O)OC)[C@@H](NS(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate?
The InChIKey is ZEPILIOUZKCHJB-IHHKOXMGSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-4-17(19(21)23-3)18(15-8-6-5-7-9-15)20-24(22)16-12-10-14(2)11-13-16/h4-13,17-18,20H,1H2,2-3H3/t17-,18+,24?/m1/s1.
What are the key properties of methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate?
methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate has a molecular weight of 343.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate is sourced from PubChem (CID 100932406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).