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

C11H11ClFNO3 — CID 96845765

IUPAC(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H11ClFNO3/c1-6(15)14-10(11(16)17)5-7-2-3-9(13)8(12)4-7/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyRXVAIFDELSFRDP-JTQLQIEISA-N
MW259.66 g/mol
LogP1.61
Rot. Bonds4

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

(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid (PubChem CID 96845765) has the molecular formula C11H11ClFNO3 and a molecular weight of 259.66 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
PubChem CID96845765
Molecular FormulaC11H11ClFNO3
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Name(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H11ClFNO3/c1-6(15)14-10(11(16)17)5-7-2-3-9(13)8(12)4-7/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyRXVAIFDELSFRDP-JTQLQIEISA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-acetamido-3-(4-amino-3-chlorophenyl)propanoic acid
CID 69195883
(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 54204153
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid
CID 65443573
(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid
CID 11123649
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4551289
2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid
CID 64669963
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide
CID 22111327
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608
(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid (CID 96845765) is (2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid is CC(=O)N[C@@H](Cc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid?
The InChIKey is RXVAIFDELSFRDP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11ClFNO3/c1-6(15)14-10(11(16)17)5-7-2-3-9(13)8(12)4-7/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid?
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid has a molecular weight of 259.66 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid is sourced from PubChem (CID 96845765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).