methyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate

C14H17F2NO3S — CID 61011021

IUPACmethyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)CSc1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO3S/c1-3-17(7-6-14(19)20-2)13(18)9-21-12-5-4-10(15)8-11(12)16/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyFUYFHAYAEVVRCF-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.47
Rot. Bonds7

About methyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate

methyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate (PubChem CID 61011021) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate
PubChem CID61011021
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Namemethyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)CSc1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO3S/c1-3-17(7-6-14(19)20-2)13(18)9-21-12-5-4-10(15)8-11(12)16/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyFUYFHAYAEVVRCF-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate
CID 60714284
3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 61007624
methyl 3-[ethyl-[2-(4-fluorophenoxy)acetyl]amino]propanoate
CID 61011300
4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43360108
3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid
CID 61007298
N,N-diethyl-2-(2-fluorophenyl)sulfanylacetamide
CID 60623990
methyl 3-[ethyl-(3-fluorobenzoyl)amino]propanoate
CID 54898552
ethyl N-[2-(2,4-difluorophenyl)sulfanylacetyl]carbamate
CID 8837223
2-(2,4-difluorophenyl)sulfanyl-N-ethylacetamide
CID 60661743
2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103919914
2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 94805815
3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid
CID 61007935

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate?
The IUPAC name of methyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate (CID 61011021) is methyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate?
The canonical SMILES for methyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate is CCN(CCC(=O)OC)C(=O)CSc1ccc(F)cc1F.
What is the InChIKey of methyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate?
The InChIKey is FUYFHAYAEVVRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-3-17(7-6-14(19)20-2)13(18)9-21-12-5-4-10(15)8-11(12)16/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate?
methyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate has a molecular weight of 317.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate is sourced from PubChem (CID 61011021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).