2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid

C9H9ClFNO3 — CID 81155550

IUPAC2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid
SMILESNC(C(=O)O)C(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H9ClFNO3/c10-5-3-4(1-2-6(5)11)8(13)7(12)9(14)15/h1-3,7-8,13H,12H2,(H,14,15)
InChIKeyQBMOQMXPKQZDRJ-UHFFFAOYSA-N
MW233.63 g/mol
LogP0.92
Rot. Bonds3

About 2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid

2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid (PubChem CID 81155550) has the molecular formula C9H9ClFNO3 and a molecular weight of 233.63 g/mol. Its IUPAC name is 2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid
PubChem CID81155550
Molecular FormulaC9H9ClFNO3
Molecular Weight233.63 g/mol
Exact Mass233.03
IUPAC Name2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid
SMILESNC(C(=O)O)C(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H9ClFNO3/c10-5-3-4(1-2-6(5)11)8(13)7(12)9(14)15/h1-3,7-8,13H,12H2,(H,14,15)
InChIKeyQBMOQMXPKQZDRJ-UHFFFAOYSA-N
XLogP0.92
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.63
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)ethanol
CID 123991915
(3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one
CID 101434989
2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
CID 66207167
(2S,3R)-2-amino-3-(4-benzyl-3-chlorophenyl)-3-hydroxypropanoic acid
CID 102360411
3-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823555
2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid
CID 116945097
2-amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol
CID 81152208
2-amino-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 66205949
(1R,2R)-1-amino-1-(3-chloro-4-fluorophenyl)propan-2-ol
CID 130663904
2-amino-3-(4-chlorophenyl)-3-fluoropropanoic acid
CID 12799522
sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride
CID 173371497
(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)propan-2-ol;hydrochloride
CID 171159952

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid?
The IUPAC name of 2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid (CID 81155550) is 2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid.
What is the SMILES notation for 2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid?
The canonical SMILES for 2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid is NC(C(=O)O)C(O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid?
The InChIKey is QBMOQMXPKQZDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO3/c10-5-3-4(1-2-6(5)11)8(13)7(12)9(14)15/h1-3,7-8,13H,12H2,(H,14,15).
What are the key properties of 2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid?
2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid has a molecular weight of 233.63 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid is sourced from PubChem (CID 81155550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).