ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate

C16H25NO3S — CID 63034141

IUPACethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(CCSc1ccc(OC)cc1)NC(C)C
InChIInChI=1S/C16H25NO3S/c1-5-20-16(18)15(17-12(2)3)10-11-21-14-8-6-13(19-4)7-9-14/h6-9,12,15,17H,5,10-11H2,1-4H3
InChIKeyXDQJTUHTHALTFY-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.11
Rot. Bonds9

About ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate

ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate (PubChem CID 63034141) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate
PubChem CID63034141
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Nameethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(CCSc1ccc(OC)cc1)NC(C)C
InChIInChI=1S/C16H25NO3S/c1-5-20-16(18)15(17-12(2)3)10-11-21-14-8-6-13(19-4)7-9-14/h6-9,12,15,17H,5,10-11H2,1-4H3
InChIKeyXDQJTUHTHALTFY-UHFFFAOYSA-N
XLogP3.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[2-(4-methoxyphenyl)sulfanylethyl]carbamate
CID 170992735
ethyl 4-(2-methoxyphenoxy)-2-(propan-2-ylamino)butanoate
CID 63039911
ethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate
CID 63033589
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63033109
ethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate
CID 107170470
ethyl 2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoate
CID 81370863
ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate
CID 170905939
ethyl 4-butoxy-2-(propan-2-ylamino)butanoate
CID 55143775
methyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate
CID 65041220
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate (CID 63034141) is ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate is CCOC(=O)C(CCSc1ccc(OC)cc1)NC(C)C.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate?
The InChIKey is XDQJTUHTHALTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-5-20-16(18)15(17-12(2)3)10-11-21-14-8-6-13(19-4)7-9-14/h6-9,12,15,17H,5,10-11H2,1-4H3.
What are the key properties of ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate?
ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate has a molecular weight of 311.45 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 63034141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).