ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate

C16H23NO3S — CID 63917859

IUPACethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate
SMILESCCOC(=O)C(CSc1ccc(OC)cc1)(NC)C1CC1
InChIInChI=1S/C16H23NO3S/c1-4-20-15(18)16(17-2,12-5-6-12)11-21-14-9-7-13(19-3)8-10-14/h7-10,12,17H,4-6,11H2,1-3H3
InChIKeyKIAXRWJPYDWCFF-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.72
Rot. Bonds8

About ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate

ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate (PubChem CID 63917859) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate
PubChem CID63917859
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Nameethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate
SMILESCCOC(=O)C(CSc1ccc(OC)cc1)(NC)C1CC1
InChIInChI=1S/C16H23NO3S/c1-4-20-15(18)16(17-2,12-5-6-12)11-21-14-9-7-13(19-3)8-10-14/h7-10,12,17H,4-6,11H2,1-3H3
InChIKeyKIAXRWJPYDWCFF-UHFFFAOYSA-N
XLogP2.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-cyclopropyl-3-(4-methoxyphenoxy)-2-(methylamino)propanoate
CID 63920001
ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 63919654
ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate
CID 107781833
ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate
CID 63921422
ethyl 2-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropanoate
CID 63917282
methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate
CID 63917659
ethyl 2-cyclopropyl-3-(2-cyclopropylethoxy)-2-(methylamino)propanoate
CID 106204240
methyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate
CID 107782150
ethyl 2-cyclopropyl-3-(3-methoxypropoxy)-2-(methylamino)propanoate
CID 63918950
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
CID 63919464
ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63034141

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate?
The IUPAC name of ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate (CID 63917859) is ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate?
The canonical SMILES for ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate is CCOC(=O)C(CSc1ccc(OC)cc1)(NC)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate?
The InChIKey is KIAXRWJPYDWCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-4-20-15(18)16(17-2,12-5-6-12)11-21-14-9-7-13(19-3)8-10-14/h7-10,12,17H,4-6,11H2,1-3H3.
What are the key properties of ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate?
ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate has a molecular weight of 309.43 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate is sourced from PubChem (CID 63917859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).