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

C11H11ClFNO3 — CID 104930292

IUPAC(3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1cccc(Cl)c1F
InChIInChI=1S/C11H11ClFNO3/c1-6(15)14-9(5-10(16)17)7-3-2-4-8(12)11(7)13/h2-4,9H,5H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyWSULTBMSSAYNDY-VIFPVBQESA-N
MW259.66 g/mol
LogP2.13
Rot. Bonds4

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

(3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid (PubChem CID 104930292) has the molecular formula C11H11ClFNO3 and a molecular weight of 259.66 g/mol. Its IUPAC name is (3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid
PubChem CID104930292
Molecular FormulaC11H11ClFNO3
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Name(3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1cccc(Cl)c1F
InChIInChI=1S/C11H11ClFNO3/c1-6(15)14-9(5-10(16)17)7-3-2-4-8(12)11(7)13/h2-4,9H,5H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyWSULTBMSSAYNDY-VIFPVBQESA-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

(3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid
CID 78947603
(3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid
CID 104980082
4-amino-3-(3-chloro-2-fluorophenyl)pentanoic acid
CID 114489141
4-amino-3-(3-chloro-2-fluorophenyl)hexanoic acid
CID 114489142
3-(3-chloro-2-fluorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093684
2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 112704196
(2R)-2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 130706318
N-[(1R)-1-(2,6-dichlorophenyl)-3,3,3-trifluoropropyl]acetamide
CID 124640511
3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid
CID 63651895
(3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid
CID 78947532
3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid
CID 63651224
2-(3-chloro-2-fluorophenyl)-2-(2-methylpropylamino)ethanol
CID 114488494

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid?
The IUPAC name of (3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid (CID 104930292) is (3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid is CC(=O)N[C@@H](CC(=O)O)c1cccc(Cl)c1F.
What is the InChIKey of (3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid?
The InChIKey is WSULTBMSSAYNDY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11ClFNO3/c1-6(15)14-9(5-10(16)17)7-3-2-4-8(12)11(7)13/h2-4,9H,5H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid?
(3S)-3-acetamido-3-(3-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-(3-chloro-2-fluorophenyl)propanoic acid is sourced from PubChem (CID 104930292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).