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

C24H31NO3S — CID 126721368

IUPACethyl (4R)-4-[[(S)-tert-butylsulfinyl]amino]-2-methylidene-5-(4-phenylphenyl)pentanoate
SMILESC=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)N[S@@](=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C24H31NO3S/c1-6-28-23(26)18(2)16-22(25-29(27)24(3,4)5)17-19-12-14-21(15-13-19)20-10-8-7-9-11-20/h7-15,22,25H,2,6,16-17H2,1,3-5H3/t22-,29-/m0/s1
InChIKeyFJFLYLLQTINRLX-ZTOMLWHTSA-N
MW413.58 g/mol
LogP4.83
Rot. Bonds9

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

ethyl (4R)-4-[[(S)-tert-butylsulfinyl]amino]-2-methylidene-5-(4-phenylphenyl)pentanoate (PubChem CID 126721368) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is ethyl (4R)-4-[[(S)-tert-butylsulfinyl]amino]-2-methylidene-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (4R)-4-[[(S)-tert-butylsulfinyl]amino]-2-methylidene-5-(4-phenylphenyl)pentanoate
PubChem CID126721368
Molecular FormulaC24H31NO3S
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC Nameethyl (4R)-4-[[(S)-tert-butylsulfinyl]amino]-2-methylidene-5-(4-phenylphenyl)pentanoate
SMILESC=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)N[S@@](=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C24H31NO3S/c1-6-28-23(26)18(2)16-22(25-29(27)24(3,4)5)17-19-12-14-21(15-13-19)20-10-8-7-9-11-20/h7-15,22,25H,2,6,16-17H2,1,3-5H3/t22-,29-/m0/s1
InChIKeyFJFLYLLQTINRLX-ZTOMLWHTSA-N
XLogP4.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[[(S)-tert-butylsulfinyl]amino]-2-methylidene-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl (4R)-4-[[(S)-tert-butylsulfinyl]amino]-2-methylidene-5-(4-phenylphenyl)pentanoate (CID 126721368) is ethyl (4R)-4-[[(S)-tert-butylsulfinyl]amino]-2-methylidene-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl (4R)-4-[[(S)-tert-butylsulfinyl]amino]-2-methylidene-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl (4R)-4-[[(S)-tert-butylsulfinyl]amino]-2-methylidene-5-(4-phenylphenyl)pentanoate is C=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)N[S@@](=O)C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (4R)-4-[[(S)-tert-butylsulfinyl]amino]-2-methylidene-5-(4-phenylphenyl)pentanoate?
The InChIKey is FJFLYLLQTINRLX-ZTOMLWHTSA-N. The full InChI is InChI=1S/C24H31NO3S/c1-6-28-23(26)18(2)16-22(25-29(27)24(3,4)5)17-19-12-14-21(15-13-19)20-10-8-7-9-11-20/h7-15,22,25H,2,6,16-17H2,1,3-5H3/t22-,29-/m0/s1.
What are the key properties of ethyl (4R)-4-[[(S)-tert-butylsulfinyl]amino]-2-methylidene-5-(4-phenylphenyl)pentanoate?
ethyl (4R)-4-[[(S)-tert-butylsulfinyl]amino]-2-methylidene-5-(4-phenylphenyl)pentanoate has a molecular weight of 413.58 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[[(S)-tert-butylsulfinyl]amino]-2-methylidene-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 126721368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).