methyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate

C20H21F2NO4S — CID 9344503

IUPACmethyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)N[C@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H21F2NO4S/c1-26-18(25)11-12-28-13-17(24)23-19(14-5-3-2-4-6-14)15-7-9-16(10-8-15)27-20(21)22/h2-10,19-20H,11-13H2,1H3,(H,23,24)/t19-/m1/s1
InChIKeyLXFYUKLOOLJKIL-LJQANCHMSA-N
MW409.45 g/mol
LogP3.79
Rot. Bonds10

About methyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate

methyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate (PubChem CID 9344503) has the molecular formula C20H21F2NO4S and a molecular weight of 409.45 g/mol. Its IUPAC name is methyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate
PubChem CID9344503
Molecular FormulaC20H21F2NO4S
Molecular Weight409.45 g/mol
Exact Mass409.12
IUPAC Namemethyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)N[C@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H21F2NO4S/c1-26-18(25)11-12-28-13-17(24)23-19(14-5-3-2-4-6-14)15-7-9-16(10-8-15)27-20(21)22/h2-10,19-20H,11-13H2,1H3,(H,23,24)/t19-/m1/s1
InChIKeyLXFYUKLOOLJKIL-LJQANCHMSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate
CID 8594821
methyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate
CID 9344511
[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] 2-methoxyacetate
CID 9230220
2-cyclopentylsulfanyl-N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]acetamide
CID 9342283
[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] propanoate
CID 9015107
methyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate
CID 9344493
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylphenoxy)acetamide
CID 9012238
N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8988560
[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8914596
N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-3-[(2-phenylacetyl)amino]propanamide
CID 24597044
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8558327
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8558326

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate (CID 9344503) is methyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate is COC(=O)CCSCC(=O)N[C@H](c1ccccc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of methyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate?
The InChIKey is LXFYUKLOOLJKIL-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21F2NO4S/c1-26-18(25)11-12-28-13-17(24)23-19(14-5-3-2-4-6-14)15-7-9-16(10-8-15)27-20(21)22/h2-10,19-20H,11-13H2,1H3,(H,23,24)/t19-/m1/s1.
What are the key properties of methyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate?
methyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate 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 methyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 9344503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).