methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate

C11H11ClN2O2 — CID 171238457

IUPACmethyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cc(Cl)ccc1C#N
InChIInChI=1S/C11H11ClN2O2/c1-16-11(15)10(14)5-8-4-9(12)3-2-7(8)6-13/h2-4,10H,5,14H2,1H3/t10-/m0/s1
InChIKeyLKCIBVXCELNUNL-JTQLQIEISA-N
MW238.67 g/mol
LogP1.25
Rot. Bonds3

About methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate

methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate (PubChem CID 171238457) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate
PubChem CID171238457
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Namemethyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cc(Cl)ccc1C#N
InChIInChI=1S/C11H11ClN2O2/c1-16-11(15)10(14)5-8-4-9(12)3-2-7(8)6-13/h2-4,10H,5,14H2,1H3/t10-/m0/s1
InChIKeyLKCIBVXCELNUNL-JTQLQIEISA-N
XLogP1.25
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile
CID 64917938
methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate
CID 155190185
methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
CID 171238149
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
methyl (2S)-2-amino-3-(5-chloro-2-cyclopropyloxyphenyl)propanoate
CID 171746443
methyl (2R)-2-amino-3-(2-amino-3,5-dichlorophenyl)propanoate
CID 171237941
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate
CID 171238526
methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate
CID 171238118
methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66718448
2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile
CID 170225584
4-chloro-2-(hydroxymethyl)benzonitrile
CID 118269434

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate (CID 171238457) is methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate is COC(=O)[C@@H](N)Cc1cc(Cl)ccc1C#N.
What is the InChIKey of methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate?
The InChIKey is LKCIBVXCELNUNL-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-16-11(15)10(14)5-8-4-9(12)3-2-7(8)6-13/h2-4,10H,5,14H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate?
methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate has a molecular weight of 238.67 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate is sourced from PubChem (CID 171238457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).