tert-butyl (3R)-3-(4-methoxyanilino)-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate

C25H29NO5S — CID 11248050

IUPACtert-butyl (3R)-3-(4-methoxyanilino)-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate
SMILESCOc1ccc(N[C@H](CC(=O)OC(C)(C)C)c2occc2[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H29NO5S/c1-17-6-12-20(13-7-17)32(28)22-14-15-30-24(22)21(16-23(27)31-25(2,3)4)26-18-8-10-19(29-5)11-9-18/h6-15,21,26H,16H2,1-5H3/t21-,32+/m1/s1
InChIKeyRLGBWVLZIMYBIC-KTBRYMIGSA-N
MW455.58 g/mol
LogP5.65
Rot. Bonds8

About tert-butyl (3R)-3-(4-methoxyanilino)-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate

tert-butyl (3R)-3-(4-methoxyanilino)-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate (PubChem CID 11248050) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-methoxyanilino)-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(4-methoxyanilino)-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate
PubChem CID11248050
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Nametert-butyl (3R)-3-(4-methoxyanilino)-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate
SMILESCOc1ccc(N[C@H](CC(=O)OC(C)(C)C)c2occc2[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H29NO5S/c1-17-6-12-20(13-7-17)32(28)22-14-15-30-24(22)21(16-23(27)31-25(2,3)4)26-18-8-10-19(29-5)11-9-18/h6-15,21,26H,16H2,1-5H3/t21-,32+/m1/s1
InChIKeyRLGBWVLZIMYBIC-KTBRYMIGSA-N
XLogP5.65
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-methoxyanilino)-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate?
The IUPAC name of tert-butyl (3R)-3-(4-methoxyanilino)-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate (CID 11248050) is tert-butyl (3R)-3-(4-methoxyanilino)-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate.
What is the SMILES notation for tert-butyl (3R)-3-(4-methoxyanilino)-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate?
The canonical SMILES for tert-butyl (3R)-3-(4-methoxyanilino)-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate is COc1ccc(N[C@H](CC(=O)OC(C)(C)C)c2occc2[S@@](=O)c2ccc(C)cc2)cc1.
What is the InChIKey of tert-butyl (3R)-3-(4-methoxyanilino)-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate?
The InChIKey is RLGBWVLZIMYBIC-KTBRYMIGSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-17-6-12-20(13-7-17)32(28)22-14-15-30-24(22)21(16-23(27)31-25(2,3)4)26-18-8-10-19(29-5)11-9-18/h6-15,21,26H,16H2,1-5H3/t21-,32+/m1/s1.
What are the key properties of tert-butyl (3R)-3-(4-methoxyanilino)-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate?
tert-butyl (3R)-3-(4-methoxyanilino)-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate has a molecular weight of 455.58 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(4-methoxyanilino)-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate is sourced from PubChem (CID 11248050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).