methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate

C14H19NO2S — CID 63917659

IUPACmethyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate
SMILESCOC(=O)C(N)(CSc1ccc(C)cc1)C1CC1
InChIInChI=1S/C14H19NO2S/c1-10-3-7-12(8-4-10)18-9-14(15,11-5-6-11)13(16)17-2/h3-4,7-8,11H,5-6,9,15H2,1-2H3
InChIKeyRDZDCNGLIYAOBO-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.37
Rot. Bonds5

About methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate

methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 63917659) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate
PubChem CID63917659
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Namemethyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate
SMILESCOC(=O)C(N)(CSc1ccc(C)cc1)C1CC1
InChIInChI=1S/C14H19NO2S/c1-10-3-7-12(8-4-10)18-9-14(15,11-5-6-11)13(16)17-2/h3-4,7-8,11H,5-6,9,15H2,1-2H3
InChIKeyRDZDCNGLIYAOBO-UHFFFAOYSA-N
XLogP2.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanamide
CID 63917847
methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate
CID 63918691
ethyl 2-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropanoate
CID 63917282
methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 63920654
ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate
CID 63917859
methyl 2-amino-2-cyclopropyl-3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
CID 63918063
2-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropanamide
CID 63917104
methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate
CID 107756174
ethyl 2-amino-2-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate
CID 63919488
methyl 2-amino-2-cyclopropyl-3-(2-fluorophenoxy)propanoate
CID 63919008
methyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate
CID 157389994
methyl 2-amino-2-cyclopropyl-3-(3-methoxyphenoxy)propanoate
CID 63918810

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate (CID 63917659) is methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate is COC(=O)C(N)(CSc1ccc(C)cc1)C1CC1.
What is the InChIKey of methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is RDZDCNGLIYAOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-10-3-7-12(8-4-10)18-9-14(15,11-5-6-11)13(16)17-2/h3-4,7-8,11H,5-6,9,15H2,1-2H3.
What are the key properties of methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate?
methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 265.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 63917659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).