ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate

C17H25NO3S — CID 11602245

IUPACethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate
SMILESC=C(CC(N[S@@](=O)C(C)(C)C)C(=O)OCC)c1ccccc1
InChIInChI=1S/C17H25NO3S/c1-6-21-16(19)15(18-22(20)17(3,4)5)12-13(2)14-10-8-7-9-11-14/h7-11,15,18H,2,6,12H2,1,3-5H3/t15?,22-/m0/s1
InChIKeyQRQVWKUPVVNRJD-CEISFSOZSA-N
MW323.46 g/mol
LogP3.07
Rot. Bonds7

About ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate

ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate (PubChem CID 11602245) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate
PubChem CID11602245
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Nameethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate
SMILESC=C(CC(N[S@@](=O)C(C)(C)C)C(=O)OCC)c1ccccc1
InChIInChI=1S/C17H25NO3S/c1-6-21-16(19)15(18-22(20)17(3,4)5)12-13(2)14-10-8-7-9-11-14/h7-11,15,18H,2,6,12H2,1,3-5H3/t15?,22-/m0/s1
InChIKeyQRQVWKUPVVNRJD-CEISFSOZSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 102688
L-Phenylalanine, methyl ester
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Methyl L-phenylalaninate hydrochloride
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(R)-Methyl 2-amino-3-phenylpropanoate
CID 853474
Methyl 3-phenyl-DL-alaninate hydrochloride
CID 3084017
tert-butyl (2S)-2-amino-3-phenylpropanoate
CID 6931633
L-Phenylalanine, 1,1-dimethylethyl ester, hydrochloride (1:1)
CID 11459563
(2S)-2-azaniumyl-4-phenylbutanoate
CID 6950300
methyl (2S)-2-(2-methylpropylsulfamoylamino)-3-phenylpropanoate
CID 127035861
methyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoylamino]-3-phenylpropanoate
CID 10717006
DL-Phenylalanine, methyl ester
CID 75737
Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate?
The IUPAC name of ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate (CID 11602245) is ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate.
What is the SMILES notation for ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate?
The canonical SMILES for ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate is C=C(CC(N[S@@](=O)C(C)(C)C)C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate?
The InChIKey is QRQVWKUPVVNRJD-CEISFSOZSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-6-21-16(19)15(18-22(20)17(3,4)5)12-13(2)14-10-8-7-9-11-14/h7-11,15,18H,2,6,12H2,1,3-5H3/t15?,22-/m0/s1.
What are the key properties of ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate?
ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate has a molecular weight of 323.46 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate is sourced from PubChem (CID 11602245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).