ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate

C18H27NO3S — CID 71573468

IUPACethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate
SMILESC=C(C[C@H](Cc1ccccc1)N[S@](=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H27NO3S/c1-6-22-17(20)14(2)12-16(19-23(21)18(3,4)5)13-15-10-8-7-9-11-15/h7-11,16,19H,2,6,12-13H2,1,3-5H3/t16-,23-/m1/s1
InChIKeyFOYBGLZPQWIJNX-WAIKUNEKSA-N
MW337.49 g/mol
LogP3.16
Rot. Bonds8

About ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate

ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate (PubChem CID 71573468) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate
PubChem CID71573468
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Nameethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate
SMILESC=C(C[C@H](Cc1ccccc1)N[S@](=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H27NO3S/c1-6-22-17(20)14(2)12-16(19-23(21)18(3,4)5)13-15-10-8-7-9-11-15/h7-11,16,19H,2,6,12-13H2,1,3-5H3/t16-,23-/m1/s1
InChIKeyFOYBGLZPQWIJNX-WAIKUNEKSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(16-oxo-oxacyclohexadec-5-yl)-1-phenylmethanesulfonamide
CID 25023384
N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)-1-phenylmethanesulfonamide
CID 25023448
methyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate
CID 15605747
ethyl (4R)-4-[[(S)-tert-butylsulfinyl]amino]-2-methylidene-5-(4-phenylphenyl)pentanoate
CID 126721368
ethyl 3-[[(R)-tert-butylsulfinyl]amino]-2-(2-fluorophenyl)butanoate
CID 140247853
bis(prop-2-enyl) 2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]propanedioate
CID 142730062
ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate
CID 142730065
ethyl (2R,3S)-3-[[(S)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)-2-methylpropanoate
CID 153576259
benzyl (4S)-4-[[(S)-tert-butylsulfinyl]amino]-5,5,5-trifluoro-2-methylidenepentanoate
CID 163295595
benzyl (4S)-4-(tert-butylsulfinylamino)-5,5,5-trifluoro-2-methylidenepentanoate
CID 169664419
methyl (4R)-4-amino-5-phenylpentanoate;hydrochloride
CID 173951867
methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate
CID 10802936

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate?
The IUPAC name of ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate (CID 71573468) is ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate.
What is the SMILES notation for ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate?
The canonical SMILES for ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate is C=C(C[C@H](Cc1ccccc1)N[S@](=O)C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate?
The InChIKey is FOYBGLZPQWIJNX-WAIKUNEKSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-6-22-17(20)14(2)12-16(19-23(21)18(3,4)5)13-15-10-8-7-9-11-15/h7-11,16,19H,2,6,12-13H2,1,3-5H3/t16-,23-/m1/s1.
What are the key properties of ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate?
ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate has a molecular weight of 337.49 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate is sourced from PubChem (CID 71573468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).