(2S)-2-amino-3-(3-chloro-5-fluoro-4-hydroxyphenyl)propanoic acid

C9H9ClFNO3 — CID 134612466

IUPAC(2S)-2-amino-3-(3-chloro-5-fluoro-4-hydroxyphenyl)propanoic acid
SMILESN[C@@H](Cc1cc(F)c(O)c(Cl)c1)C(=O)O
InChIInChI=1S/C9H9ClFNO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
InChIKeyDJWJZYYNGJLCIT-ZETCQYMHSA-N
MW233.63 g/mol
LogP1.14
Rot. Bonds3

About (2S)-2-amino-3-(3-chloro-5-fluoro-4-hydroxyphenyl)propanoic acid

(2S)-2-amino-3-(3-chloro-5-fluoro-4-hydroxyphenyl)propanoic acid (PubChem CID 134612466) has the molecular formula C9H9ClFNO3 and a molecular weight of 233.63 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-chloro-5-fluoro-4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-chloro-5-fluoro-4-hydroxyphenyl)propanoic acid
PubChem CID134612466
Molecular FormulaC9H9ClFNO3
Molecular Weight233.63 g/mol
Exact Mass233.03
IUPAC Name(2S)-2-amino-3-(3-chloro-5-fluoro-4-hydroxyphenyl)propanoic acid
SMILESN[C@@H](Cc1cc(F)c(O)c(Cl)c1)C(=O)O
InChIInChI=1S/C9H9ClFNO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
InChIKeyDJWJZYYNGJLCIT-ZETCQYMHSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-chloro-5-fluoro-4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-chloro-5-fluoro-4-hydroxyphenyl)propanoic acid (CID 134612466) is (2S)-2-amino-3-(3-chloro-5-fluoro-4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-chloro-5-fluoro-4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-chloro-5-fluoro-4-hydroxyphenyl)propanoic acid is N[C@@H](Cc1cc(F)c(O)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-chloro-5-fluoro-4-hydroxyphenyl)propanoic acid?
The InChIKey is DJWJZYYNGJLCIT-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9ClFNO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-chloro-5-fluoro-4-hydroxyphenyl)propanoic acid?
(2S)-2-amino-3-(3-chloro-5-fluoro-4-hydroxyphenyl)propanoic acid has a molecular weight of 233.63 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-chloro-5-fluoro-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 134612466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).