methyl 2-[2-(4-methylphenyl)sulfanylethyl-propan-2-ylamino]acetate

C15H23NO2S — CID 62026641

IUPACmethyl 2-[2-(4-methylphenyl)sulfanylethyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(CCSc1ccc(C)cc1)C(C)C
InChIInChI=1S/C15H23NO2S/c1-12(2)16(11-15(17)18-4)9-10-19-14-7-5-13(3)6-8-14/h5-8,12H,9-11H2,1-4H3
InChIKeyCYVKVHCPXFECOM-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.97
Rot. Bonds7

About methyl 2-[2-(4-methylphenyl)sulfanylethyl-propan-2-ylamino]acetate

methyl 2-[2-(4-methylphenyl)sulfanylethyl-propan-2-ylamino]acetate (PubChem CID 62026641) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is methyl 2-[2-(4-methylphenyl)sulfanylethyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methylphenyl)sulfanylethyl-propan-2-ylamino]acetate
PubChem CID62026641
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Namemethyl 2-[2-(4-methylphenyl)sulfanylethyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(CCSc1ccc(C)cc1)C(C)C
InChIInChI=1S/C15H23NO2S/c1-12(2)16(11-15(17)18-4)9-10-19-14-7-5-13(3)6-8-14/h5-8,12H,9-11H2,1-4H3
InChIKeyCYVKVHCPXFECOM-UHFFFAOYSA-N
XLogP2.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid
CID 60830242
methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate
CID 60767024
methyl 2-[3-(4-methylphenoxy)propanoyl-propan-2-ylamino]acetate
CID 60779371
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
methyl 2-[3-fluoropropyl(propan-2-yl)amino]acetate
CID 81113798
methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate
CID 76880000
methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate
CID 63370198
(4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate
CID 102598447
methyl 2-[2-butoxyethyl(propan-2-yl)amino]acetate
CID 55208271
4-(4-methylphenyl)sulfanylbutan-2-ol
CID 10352661
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 56581084

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methylphenyl)sulfanylethyl-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[2-(4-methylphenyl)sulfanylethyl-propan-2-ylamino]acetate (CID 62026641) is methyl 2-[2-(4-methylphenyl)sulfanylethyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[2-(4-methylphenyl)sulfanylethyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[2-(4-methylphenyl)sulfanylethyl-propan-2-ylamino]acetate is COC(=O)CN(CCSc1ccc(C)cc1)C(C)C.
What is the InChIKey of methyl 2-[2-(4-methylphenyl)sulfanylethyl-propan-2-ylamino]acetate?
The InChIKey is CYVKVHCPXFECOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-12(2)16(11-15(17)18-4)9-10-19-14-7-5-13(3)6-8-14/h5-8,12H,9-11H2,1-4H3.
What are the key properties of methyl 2-[2-(4-methylphenyl)sulfanylethyl-propan-2-ylamino]acetate?
methyl 2-[2-(4-methylphenyl)sulfanylethyl-propan-2-ylamino]acetate has a molecular weight of 281.42 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methylphenyl)sulfanylethyl-propan-2-ylamino]acetate is sourced from PubChem (CID 62026641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).