(2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid

C12H13F2NO3 — CID 119238181

IUPAC(2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-7(12(17)18)15-10(16)6-5-8-3-2-4-9(13)11(8)14/h2-4,7H,5-6H2,1H3,(H,15,16)(H,17,18)/t7-/m0/s1
InChIKeyPWKNRWDAVVHJDE-ZETCQYMHSA-N
MW257.24 g/mol
LogP1.49
Rot. Bonds5

About (2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid

(2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid (PubChem CID 119238181) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is (2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid
PubChem CID119238181
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name(2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-7(12(17)18)15-10(16)6-5-8-3-2-4-9(13)11(8)14/h2-4,7H,5-6H2,1H3,(H,15,16)(H,17,18)/t7-/m0/s1
InChIKeyPWKNRWDAVVHJDE-ZETCQYMHSA-N
XLogP1.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid
CID 97324559
2-[3-(2-hydroxyphenyl)propanoylamino]propanoic acid
CID 43241188
N-(1-amino-4-methylpentan-2-yl)-3-(2,3-difluorophenyl)propanamide
CID 119585666
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]propanoic acid
CID 30120740
3-[4-[3-(2,3-difluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid
CID 120541021
N-(3-amino-2-methylpropyl)-3-(2,3-difluorophenyl)propanamide;hydrochloride
CID 119996136
(2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid
CID 120526889
3-(2-fluorophenyl)-N-[(2R)-pentan-2-yl]propanamide
CID 94133800
(2R)-2-[3-(2-fluorophenoxy)propanoylamino]propanoic acid
CID 54990985
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
3-(2,3-difluorophenyl)-N-(2-hydroxy-2,3-dimethylpentyl)propanamide
CID 111446592
2-(2,3-difluorophenyl)-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]acetamide
CID 97245023

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid (CID 119238181) is (2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid is C[C@H](NC(=O)CCc1cccc(F)c1F)C(=O)O.
What is the InChIKey of (2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid?
The InChIKey is PWKNRWDAVVHJDE-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-7(12(17)18)15-10(16)6-5-8-3-2-4-9(13)11(8)14/h2-4,7H,5-6H2,1H3,(H,15,16)(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid?
(2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid has a molecular weight of 257.24 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid is sourced from PubChem (CID 119238181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).