(2R)-2-(4-fluoroanilino)-3-prop-2-enylsulfinylpropanoic acid

C12H14FNO3S — CID 175870822

IUPAC(2R)-2-(4-fluoroanilino)-3-prop-2-enylsulfinylpropanoic acid
SMILESC=CCS(=O)C[C@H](Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H14FNO3S/c1-2-7-18(17)8-11(12(15)16)14-10-5-3-9(13)4-6-10/h2-6,11,14H,1,7-8H2,(H,15,16)/t11-,18?/m0/s1
InChIKeyQZSOHPGOBFMERT-FAQQKDIKSA-N
MW271.31 g/mol
LogP1.63
Rot. Bonds7

About (2R)-2-(4-fluoroanilino)-3-prop-2-enylsulfinylpropanoic acid

(2R)-2-(4-fluoroanilino)-3-prop-2-enylsulfinylpropanoic acid (PubChem CID 175870822) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is (2R)-2-(4-fluoroanilino)-3-prop-2-enylsulfinylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-fluoroanilino)-3-prop-2-enylsulfinylpropanoic acid
PubChem CID175870822
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name(2R)-2-(4-fluoroanilino)-3-prop-2-enylsulfinylpropanoic acid
SMILESC=CCS(=O)C[C@H](Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H14FNO3S/c1-2-7-18(17)8-11(12(15)16)14-10-5-3-9(13)4-6-10/h2-6,11,14H,1,7-8H2,(H,15,16)/t11-,18?/m0/s1
InChIKeyQZSOHPGOBFMERT-FAQQKDIKSA-N
XLogP1.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluoroanilino)non-8-enoic acid
CID 66915540
(2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid
CID 162946192
2-(4-ethenylanilino)pentanedioic acid
CID 175364678
3-ethyl-2-(4-fluoroanilino)pentanoic acid
CID 61317713
2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid
CID 64583707
2-fluoro-1,3-bis(prop-2-enylsulfinyl)propane
CID 4584125
ethyl 2-(4-fluoroanilino)-3-hydroxypropanoate
CID 104711228
2-(4-fluoroanilino)-4,4-dimethylpentanamide
CID 55156388
4-fluoro-N-pent-4-en-2-ylbenzamide
CID 115631330
3-(4-fluorophenyl)sulfinyl-2-methylpropanoic acid
CID 61304128
(2S)-2-(4-fluoro-3-methylanilino)non-8-enoic acid
CID 58176629
2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid
CID 77463853

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluoroanilino)-3-prop-2-enylsulfinylpropanoic acid?
The IUPAC name of (2R)-2-(4-fluoroanilino)-3-prop-2-enylsulfinylpropanoic acid (CID 175870822) is (2R)-2-(4-fluoroanilino)-3-prop-2-enylsulfinylpropanoic acid.
What is the SMILES notation for (2R)-2-(4-fluoroanilino)-3-prop-2-enylsulfinylpropanoic acid?
The canonical SMILES for (2R)-2-(4-fluoroanilino)-3-prop-2-enylsulfinylpropanoic acid is C=CCS(=O)C[C@H](Nc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(4-fluoroanilino)-3-prop-2-enylsulfinylpropanoic acid?
The InChIKey is QZSOHPGOBFMERT-FAQQKDIKSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-2-7-18(17)8-11(12(15)16)14-10-5-3-9(13)4-6-10/h2-6,11,14H,1,7-8H2,(H,15,16)/t11-,18?/m0/s1.
What are the key properties of (2R)-2-(4-fluoroanilino)-3-prop-2-enylsulfinylpropanoic acid?
(2R)-2-(4-fluoroanilino)-3-prop-2-enylsulfinylpropanoic acid has a molecular weight of 271.31 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluoroanilino)-3-prop-2-enylsulfinylpropanoic acid is sourced from PubChem (CID 175870822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).