ethyl (2R,3S)-3-(4-methoxyanilino)-2-methyl-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate

C24H27NO5S — CID 10884715

IUPACethyl (2R,3S)-3-(4-methoxyanilino)-2-methyl-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate
SMILESCCOC(=O)[C@H](C)[C@H](Nc1ccc(OC)cc1)c1occc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C24H27NO5S/c1-5-29-24(26)17(3)22(25-18-8-10-19(28-4)11-9-18)23-21(14-15-30-23)31(27)20-12-6-16(2)7-13-20/h6-15,17,22,25H,5H2,1-4H3/t17-,22+,31+/m1/s1
InChIKeyUKVLWGGJUPFKDP-DZSAJCOCSA-N
MW441.55 g/mol
LogP5.12
Rot. Bonds9

About ethyl (2R,3S)-3-(4-methoxyanilino)-2-methyl-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate

ethyl (2R,3S)-3-(4-methoxyanilino)-2-methyl-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate (PubChem CID 10884715) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is ethyl (2R,3S)-3-(4-methoxyanilino)-2-methyl-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-(4-methoxyanilino)-2-methyl-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate
PubChem CID10884715
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Nameethyl (2R,3S)-3-(4-methoxyanilino)-2-methyl-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate
SMILESCCOC(=O)[C@H](C)[C@H](Nc1ccc(OC)cc1)c1occc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C24H27NO5S/c1-5-29-24(26)17(3)22(25-18-8-10-19(28-4)11-9-18)23-21(14-15-30-23)31(27)20-12-6-16(2)7-13-20/h6-15,17,22,25H,5H2,1-4H3/t17-,22+,31+/m1/s1
InChIKeyUKVLWGGJUPFKDP-DZSAJCOCSA-N
XLogP5.12
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.12
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 ethyl (2R,3S)-3-(4-methoxyanilino)-2-methyl-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate?
The IUPAC name of ethyl (2R,3S)-3-(4-methoxyanilino)-2-methyl-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate (CID 10884715) is ethyl (2R,3S)-3-(4-methoxyanilino)-2-methyl-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate.
What is the SMILES notation for ethyl (2R,3S)-3-(4-methoxyanilino)-2-methyl-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate?
The canonical SMILES for ethyl (2R,3S)-3-(4-methoxyanilino)-2-methyl-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate is CCOC(=O)[C@H](C)[C@H](Nc1ccc(OC)cc1)c1occc1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,3S)-3-(4-methoxyanilino)-2-methyl-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate?
The InChIKey is UKVLWGGJUPFKDP-DZSAJCOCSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-5-29-24(26)17(3)22(25-18-8-10-19(28-4)11-9-18)23-21(14-15-30-23)31(27)20-12-6-16(2)7-13-20/h6-15,17,22,25H,5H2,1-4H3/t17-,22+,31+/m1/s1.
What are the key properties of ethyl (2R,3S)-3-(4-methoxyanilino)-2-methyl-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate?
ethyl (2R,3S)-3-(4-methoxyanilino)-2-methyl-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate has a molecular weight of 441.55 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-(4-methoxyanilino)-2-methyl-3-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]propanoate is sourced from PubChem (CID 10884715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).