2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate

C13H18FNO2 — CID 102062750

IUPAC2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate
SMILESCC(C)COC(=O)[C@@H](N)Cc1ccccc1F
InChIInChI=1S/C13H18FNO2/c1-9(2)8-17-13(16)12(15)7-10-5-3-4-6-11(10)14/h3-6,9,12H,7-8,15H2,1-2H3/t12-/m0/s1
InChIKeyHVZGUBMBJNPILM-LBPRGKRZSA-N
MW239.29 g/mol
LogP1.89
Rot. Bonds5

About 2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate

2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate (PubChem CID 102062750) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate
PubChem CID102062750
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate
SMILESCC(C)COC(=O)[C@@H](N)Cc1ccccc1F
InChIInChI=1S/C13H18FNO2/c1-9(2)8-17-13(16)12(15)7-10-5-3-4-6-11(10)14/h3-6,9,12H,7-8,15H2,1-2H3/t12-/m0/s1
InChIKeyHVZGUBMBJNPILM-LBPRGKRZSA-N
XLogP1.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-amino-3-(2-fluorophenyl)propanoyl] (2S)-2-amino-4-methylpentanoate
CID 57302866
methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
2-amino-1-(2-fluorophenyl)pentan-3-one
CID 77428239
2-amino-3-(2-fluorophenyl)-N-methylpropanamide
CID 116850583
bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
CID 78291296
(2R)-2-amino-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one
CID 58458324
1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91711567
1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91704405
1-(2-fluorophenyl)-3-(2-methylpropoxy)propan-2-one
CID 43798706
(4R)-4-amino-5-(2-fluorophenyl)pentan-2-one
CID 59650649
(2-fluorophenyl)methyl (2S)-2-aminopentanoate
CID 107565767

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate?
The IUPAC name of 2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate (CID 102062750) is 2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate is CC(C)COC(=O)[C@@H](N)Cc1ccccc1F.
What is the InChIKey of 2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate?
The InChIKey is HVZGUBMBJNPILM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9(2)8-17-13(16)12(15)7-10-5-3-4-6-11(10)14/h3-6,9,12H,7-8,15H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate?
2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate has a molecular weight of 239.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate is sourced from PubChem (CID 102062750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).