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

C11H11ClFNO3 — CID 104980082

IUPAC(3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H11ClFNO3/c1-6(15)14-10(5-11(16)17)8-3-2-7(12)4-9(8)13/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyCKCXUJXFTDSEHD-JTQLQIEISA-N
MW259.66 g/mol
LogP2.13
Rot. Bonds4

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

(3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid (PubChem CID 104980082) has the molecular formula C11H11ClFNO3 and a molecular weight of 259.66 g/mol. Its IUPAC name is (3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid
PubChem CID104980082
Molecular FormulaC11H11ClFNO3
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Name(3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H11ClFNO3/c1-6(15)14-10(5-11(16)17)8-3-2-7(12)4-9(8)13/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyCKCXUJXFTDSEHD-JTQLQIEISA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 114453726
(3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid
CID 104930292
4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 114859596
N-[(1R)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]acetamide
CID 147274817
3-acetamido-3-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 110000728
3-acetamido-N-(2-aminoethyl)-3-(2,4-difluorophenyl)propanamide
CID 119382823
(3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid
CID 81436558
N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]acetamide;ethane
CID 142863332
2-acetamido-N-[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]acetamide
CID 75501534
3-acetamido-3-(2,4-difluorophenyl)-N-[2-(methylamino)ethyl]propanamide;hydrochloride
CID 119500924
methyl 3-(4-chloro-2-fluorophenyl)butanoate
CID 171372756
(3R)-3-(2,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7015494

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid?
The IUPAC name of (3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid (CID 104980082) is (3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid is CC(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1F.
What is the InChIKey of (3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid?
The InChIKey is CKCXUJXFTDSEHD-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11ClFNO3/c1-6(15)14-10(5-11(16)17)8-3-2-7(12)4-9(8)13/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid?
(3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid has a molecular weight of 259.66 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid is sourced from PubChem (CID 104980082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).