ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate

C13H19NO2 — CID 78974740

IUPACethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(C)cc(C)c1
InChIInChI=1S/C13H19NO2/c1-4-16-13(15)8-12(14)11-6-9(2)5-10(3)7-11/h5-7,12H,4,8,14H2,1-3H3/t12-/m0/s1
InChIKeyHLCCNLBRPAQXEI-LBPRGKRZSA-N
MW221.30 g/mol
LogP2.26
Rot. Bonds4

About ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate

ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate (PubChem CID 78974740) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
PubChem CID78974740
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(C)cc(C)c1
InChIInChI=1S/C13H19NO2/c1-4-16-13(15)8-12(14)11-6-9(2)5-10(3)7-11/h5-7,12H,4,8,14H2,1-3H3/t12-/m0/s1
InChIKeyHLCCNLBRPAQXEI-LBPRGKRZSA-N
XLogP2.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride
CID 171221735
ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate
CID 140851212
ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate
CID 175002644
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028
ethyl 3-amino-3-(4-aminophenyl)propanoate
CID 90765917
ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate
CID 171200015
ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride
CID 171219544
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
CID 63644834

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate (CID 78974740) is ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate is CCOC(=O)C[C@H](N)c1cc(C)cc(C)c1.
What is the InChIKey of ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate?
The InChIKey is HLCCNLBRPAQXEI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-16-13(15)8-12(14)11-6-9(2)5-10(3)7-11/h5-7,12H,4,8,14H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate?
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate has a molecular weight of 221.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate is sourced from PubChem (CID 78974740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).