ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate

C16H25NO3S — CID 71661762

IUPACethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
SMILESCCOC(=O)CC[C@@H](N[S@](=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C16H25NO3S/c1-5-20-15(18)12-11-14(13-9-7-6-8-10-13)17-21(19)16(2,3)4/h6-10,14,17H,5,11-12H2,1-4H3/t14-,21-/m1/s1
InChIKeyLMCQVWWRNLRKMH-SPLOXXLWSA-N
MW311.45 g/mol
LogP3.12
Rot. Bonds7

About ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate

ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate (PubChem CID 71661762) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
PubChem CID71661762
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Nameethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
SMILESCCOC(=O)CC[C@@H](N[S@](=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C16H25NO3S/c1-5-20-15(18)12-11-14(13-9-7-6-8-10-13)17-21(19)16(2,3)4/h6-10,14,17H,5,11-12H2,1-4H3/t14-,21-/m1/s1
InChIKeyLMCQVWWRNLRKMH-SPLOXXLWSA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
CID 102289128
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-phenylacetate
CID 15850589
ethyl 4-acetamido-4-phenylbutanoate
CID 132511328
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
(R)-2-methyl-N-[(1R)-1-phenylhexyl]propane-2-sulfinamide
CID 135005703
(S)-2-methyl-N-[(1R)-3-oxo-1-phenylbutyl]propane-2-sulfinamide
CID 11288614
(R)-N-[(1S,3R)-3-hydroxy-1-phenylpentyl]-2-methylpropane-2-sulfinamide
CID 11196850
ethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate
CID 176531261
ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate
CID 102507934
N-[(1R,3S)-3-hydroxy-1,3-diphenylpropyl]-2-methylpropane-2-sulfinamide
CID 53487467
N-[(1R)-2-[1,1-diethoxyethyl(ethoxy)phosphoryl]-1-phenylethyl]-2-methylpropane-2-sulfinamide
CID 102507556
ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate
CID 71661937

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate?
The IUPAC name of ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate (CID 71661762) is ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate?
The canonical SMILES for ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate is CCOC(=O)CC[C@@H](N[S@](=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate?
The InChIKey is LMCQVWWRNLRKMH-SPLOXXLWSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-5-20-15(18)12-11-14(13-9-7-6-8-10-13)17-21(19)16(2,3)4/h6-10,14,17H,5,11-12H2,1-4H3/t14-,21-/m1/s1.
What are the key properties of ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate?
ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate has a molecular weight of 311.45 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 71661762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).