(2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

C13H18FNO3 — CID 175817346

IUPAC(2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESCC(C)(C)Oc1ccc(C[C@H](N)C(=O)O)cc1F
InChIInChI=1S/C13H18FNO3/c1-13(2,3)18-11-5-4-8(6-9(11)14)7-10(15)12(16)17/h4-6,10H,7,15H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyBNAXZBQDJUZOBJ-JTQLQIEISA-N
MW255.29 g/mol
LogP1.96
Rot. Bonds4

About (2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

(2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (PubChem CID 175817346) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
PubChem CID175817346
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name(2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESCC(C)(C)Oc1ccc(C[C@H](N)C(=O)O)cc1F
InChIInChI=1S/C13H18FNO3/c1-13(2,3)18-11-5-4-8(6-9(11)14)7-10(15)12(16)17/h4-6,10H,7,15H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyBNAXZBQDJUZOBJ-JTQLQIEISA-N
XLogP1.96
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid
CID 84799729
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328
(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 162344184
2-amino-3-[3,4-bis(4,4-dimethylpentanoyloxy)phenyl]propanoic acid
CID 77437238
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
(2S)-3-amino-4-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923733
(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
CID 53360787
2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 112518372
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (CID 175817346) is (2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is CC(C)(C)Oc1ccc(C[C@H](N)C(=O)O)cc1F.
What is the InChIKey of (2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The InChIKey is BNAXZBQDJUZOBJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18FNO3/c1-13(2,3)18-11-5-4-8(6-9(11)14)7-10(15)12(16)17/h4-6,10H,7,15H2,1-3H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
(2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 175817346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).