ethyl (3S)-3-amino-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]propanoate

C15H20N2O3 — CID 118242139

IUPACethyl (3S)-3-amino-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(C#N)cc(C(C)(C)O)c1
InChIInChI=1S/C15H20N2O3/c1-4-20-14(18)8-13(17)11-5-10(9-16)6-12(7-11)15(2,3)19/h5-7,13,19H,4,8,17H2,1-3H3/t13-/m0/s1
InChIKeyLWHYHNWVPJBHMH-ZDUSSCGKSA-N
MW276.34 g/mol
LogP1.74
Rot. Bonds5

About ethyl (3S)-3-amino-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]propanoate

ethyl (3S)-3-amino-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]propanoate (PubChem CID 118242139) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]propanoate
PubChem CID118242139
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nameethyl (3S)-3-amino-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(C#N)cc(C(C)(C)O)c1
InChIInChI=1S/C15H20N2O3/c1-4-20-14(18)8-13(17)11-5-10(9-16)6-12(7-11)15(2,3)19/h5-7,13,19H,4,8,17H2,1-3H3/t13-/m0/s1
InChIKeyLWHYHNWVPJBHMH-ZDUSSCGKSA-N
XLogP1.74
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride
CID 140633514
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
CID 78974740
ethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate
CID 118242131
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride
CID 171221735
ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 130177157
ethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate
CID 118242138
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate
CID 171200015
propyl 3-amino-3-(4-cyanophenyl)propanoate
CID 23109929
ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride
CID 171219544
ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate
CID 140851212

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]propanoate (CID 118242139) is ethyl (3S)-3-amino-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]propanoate is CCOC(=O)C[C@H](N)c1cc(C#N)cc(C(C)(C)O)c1.
What is the InChIKey of ethyl (3S)-3-amino-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]propanoate?
The InChIKey is LWHYHNWVPJBHMH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-4-20-14(18)8-13(17)11-5-10(9-16)6-12(7-11)15(2,3)19/h5-7,13,19H,4,8,17H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]propanoate?
ethyl (3S)-3-amino-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]propanoate has a molecular weight of 276.34 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]propanoate is sourced from PubChem (CID 118242139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).