2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid

C12H15FN2O3 — CID 64583072

IUPAC2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid
SMILESCC(=O)NC(CNc1cccc(F)c1C)C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-7-9(13)4-3-5-10(7)14-6-11(12(17)18)15-8(2)16/h3-5,11,14H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySFOKIUVQGQQGFP-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.14
Rot. Bonds5

About 2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid

2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid (PubChem CID 64583072) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid
PubChem CID64583072
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid
SMILESCC(=O)NC(CNc1cccc(F)c1C)C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-7-9(13)4-3-5-10(7)14-6-11(12(17)18)15-8(2)16/h3-5,11,14H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySFOKIUVQGQQGFP-UHFFFAOYSA-N
XLogP1.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid
CID 64582664
(Z)-4-(3-fluoro-2-methylanilino)-2-methylbut-2-enoic acid
CID 103243617
3-(3-fluoro-2-methylanilino)-N-propan-2-ylpropanamide
CID 62623240
2-acetamido-3-(3-chloroanilino)propanoic acid
CID 64581658
2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid
CID 64582681
(E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid
CID 103243627
2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid
CID 64582875
2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536988
4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498147
2-acetamido-3-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propanoic acid
CID 81365356
methyl 2-(3-fluoro-2-methylanilino)butanoate
CID 79118150
2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid
CID 64583264

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid?
The IUPAC name of 2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid (CID 64583072) is 2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid?
The canonical SMILES for 2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid is CC(=O)NC(CNc1cccc(F)c1C)C(=O)O.
What is the InChIKey of 2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid?
The InChIKey is SFOKIUVQGQQGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-7-9(13)4-3-5-10(7)14-6-11(12(17)18)15-8(2)16/h3-5,11,14H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid?
2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid is sourced from PubChem (CID 64583072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).