ethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate

C20H21F2NO4S — CID 8594821

IUPACethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N[C@@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H21F2NO4S/c1-2-26-18(25)13-28-12-17(24)23-19(14-6-4-3-5-7-14)15-8-10-16(11-9-15)27-20(21)22/h3-11,19-20H,2,12-13H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyIBTQJQAHSSJQQI-IBGZPJMESA-N
MW409.45 g/mol
LogP3.79
Rot. Bonds10

About ethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate

ethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate (PubChem CID 8594821) has the molecular formula C20H21F2NO4S and a molecular weight of 409.45 g/mol. Its IUPAC name is ethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate
PubChem CID8594821
Molecular FormulaC20H21F2NO4S
Molecular Weight409.45 g/mol
Exact Mass409.12
IUPAC Nameethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N[C@@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H21F2NO4S/c1-2-26-18(25)13-28-12-17(24)23-19(14-6-4-3-5-7-14)15-8-10-16(11-9-15)27-20(21)22/h3-11,19-20H,2,12-13H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyIBTQJQAHSSJQQI-IBGZPJMESA-N
XLogP3.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

methyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate
CID 9344503
[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] propanoate
CID 9015107
ethyl 2-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylacetate
CID 9286941
[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] 2-methoxyacetate
CID 9230220
N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8988560
2-cyclopentylsulfanyl-N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]acetamide
CID 9342283
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylphenoxy)acetamide
CID 9012238
[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8914596
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8558327
N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-5-methylthiophene-2-carboxamide
CID 16561484
2-[(4-methylphenyl)methylsulfanyl]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 28633748
N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-3-[(2-phenylacetyl)amino]propanamide
CID 24597044

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate (CID 8594821) is ethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)N[C@@H](c1ccccc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of ethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is IBTQJQAHSSJQQI-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21F2NO4S/c1-2-26-18(25)13-28-12-17(24)23-19(14-6-4-3-5-7-14)15-8-10-16(11-9-15)27-20(21)22/h3-11,19-20H,2,12-13H2,1H3,(H,23,24)/t19-/m0/s1.
What are the key properties of ethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 409.45 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 8594821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).