methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate

C11H13ClFNO2 — CID 171238453

IUPACmethyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cc(F)c(C)cc1Cl
InChIInChI=1S/C11H13ClFNO2/c1-6-3-8(12)7(4-9(6)13)5-10(14)11(15)16-2/h3-4,10H,5,14H2,1-2H3/t10-/m0/s1
InChIKeyNFIWIUDLZUHLIY-JTQLQIEISA-N
MW245.68 g/mol
LogP1.83
Rot. Bonds3

About methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate

methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate (PubChem CID 171238453) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate
PubChem CID171238453
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Namemethyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cc(F)c(C)cc1Cl
InChIInChI=1S/C11H13ClFNO2/c1-6-3-8(12)7(4-9(6)13)5-10(14)11(15)16-2/h3-4,10H,5,14H2,1-2H3/t10-/m0/s1
InChIKeyNFIWIUDLZUHLIY-JTQLQIEISA-N
XLogP1.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate
CID 116851552
methyl (2S)-2-amino-3-(4-amino-2-chloro-5-methylphenyl)propanoate
CID 171238553
2-amino-N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-3-hydroxypropanamide
CID 115179929
methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate
CID 171238434
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
CID 146160453
methyl (2R)-2-amino-3-(3-chloro-2-fluorophenyl)propanoate
CID 171238083
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222
methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
CID 171238194
methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate
CID 116927514
methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride
CID 69314172
2-amino-3-(5-fluoro-2,4-dimethylphenyl)propanoic acid
CID 84781647

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate (CID 171238453) is methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate is COC(=O)[C@@H](N)Cc1cc(F)c(C)cc1Cl.
What is the InChIKey of methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate?
The InChIKey is NFIWIUDLZUHLIY-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-6-3-8(12)7(4-9(6)13)5-10(14)11(15)16-2/h3-4,10H,5,14H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate?
methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate has a molecular weight of 245.68 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate is sourced from PubChem (CID 171238453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).