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

C18H27NO3S — CID 135005885

IUPACethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-(4-methylphenyl)pent-4-enoate
SMILESC=C(C[C@H](N[S@@](=O)C(C)(C)C)C(=O)OCC)c1ccc(C)cc1
InChIInChI=1S/C18H27NO3S/c1-7-22-17(20)16(19-23(21)18(4,5)6)12-14(3)15-10-8-13(2)9-11-15/h8-11,16,19H,3,7,12H2,1-2,4-6H3/t16-,23-/m0/s1
InChIKeyXWTNWKOLQRLQJN-HJPURHCSSA-N
MW337.49 g/mol
LogP3.38
Rot. Bonds7

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

ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-(4-methylphenyl)pent-4-enoate (PubChem CID 135005885) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-(4-methylphenyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-(4-methylphenyl)pent-4-enoate
PubChem CID135005885
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Nameethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-(4-methylphenyl)pent-4-enoate
SMILESC=C(C[C@H](N[S@@](=O)C(C)(C)C)C(=O)OCC)c1ccc(C)cc1
InChIInChI=1S/C18H27NO3S/c1-7-22-17(20)16(19-23(21)18(4,5)6)12-14(3)15-10-8-13(2)9-11-15/h8-11,16,19H,3,7,12H2,1-2,4-6H3/t16-,23-/m0/s1
InChIKeyXWTNWKOLQRLQJN-HJPURHCSSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-(4-methylphenyl)pent-4-enoate?
The IUPAC name of ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-(4-methylphenyl)pent-4-enoate (CID 135005885) is ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-(4-methylphenyl)pent-4-enoate.
What is the SMILES notation for ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-(4-methylphenyl)pent-4-enoate?
The canonical SMILES for ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-(4-methylphenyl)pent-4-enoate is C=C(C[C@H](N[S@@](=O)C(C)(C)C)C(=O)OCC)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-(4-methylphenyl)pent-4-enoate?
The InChIKey is XWTNWKOLQRLQJN-HJPURHCSSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-7-22-17(20)16(19-23(21)18(4,5)6)12-14(3)15-10-8-13(2)9-11-15/h8-11,16,19H,3,7,12H2,1-2,4-6H3/t16-,23-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-(4-methylphenyl)pent-4-enoate?
ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-(4-methylphenyl)pent-4-enoate has a molecular weight of 337.49 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-(4-methylphenyl)pent-4-enoate is sourced from PubChem (CID 135005885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).