(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid

C9H9ClFNO2 — CID 62717943

IUPAC(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
SMILESN[C@@H](Cc1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C9H9ClFNO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKeyGARTVDUTCAAMSC-QMMMGPOBSA-N
MW217.63 g/mol
LogP1.43
Rot. Bonds3

About (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid

(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid (PubChem CID 62717943) has the molecular formula C9H9ClFNO2 and a molecular weight of 217.63 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
PubChem CID62717943
Molecular FormulaC9H9ClFNO2
Molecular Weight217.63 g/mol
Exact Mass217.03
IUPAC Name(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
SMILESN[C@@H](Cc1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C9H9ClFNO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKeyGARTVDUTCAAMSC-QMMMGPOBSA-N
XLogP1.43
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2R)-2-amino-1-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 59670759
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222
3-(4-chloro-3-fluorophenyl)-2-fluoropropanoic acid
CID 130820068
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328
2-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 107882988
3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one
CID 107882807
(2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid
CID 167431310
2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid
CID 107883000
2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid
CID 84799729
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
(2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 175817346

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid (CID 62717943) is (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid is N[C@@H](Cc1ccc(Cl)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid?
The InChIKey is GARTVDUTCAAMSC-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9ClFNO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid?
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid has a molecular weight of 217.63 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid is sourced from PubChem (CID 62717943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).