2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid

C12H15FN2O3 — CID 79513210

IUPAC2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid
SMILESCCC(CNc1cccc(F)c1C(N)=O)C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-2-7(12(17)18)6-15-9-5-3-4-8(13)10(9)11(14)16/h3-5,7,15H,2,6H2,1H3,(H2,14,16)(H,17,18)
InChIKeyJWPXNNUBDYJCRS-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.45
Rot. Bonds6

About 2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid

2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid (PubChem CID 79513210) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid
PubChem CID79513210
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid
SMILESCCC(CNc1cccc(F)c1C(N)=O)C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-2-7(12(17)18)6-15-9-5-3-4-8(13)10(9)11(14)16/h3-5,7,15H,2,6H2,1H3,(H2,14,16)(H,17,18)
InChIKeyJWPXNNUBDYJCRS-UHFFFAOYSA-N
XLogP1.45
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-carbamoyl-3-fluoroanilino)methyl]pentanoic acid
CID 79513291
2-[(2-amino-3-hydroxybutyl)amino]-6-fluorobenzamide
CID 79521990
5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid
CID 104683255
2-(2,3-dihydroxypropylamino)-6-fluorobenzamide
CID 168593553
2-(1-aminopentan-2-ylamino)-6-fluorobenzamide
CID 79522229
2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid
CID 79512716
2-[2-(dimethylamino)propylamino]-6-fluorobenzoic acid
CID 79522672
ethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate
CID 79512517
2-(2-carbamoyl-3-fluoroanilino)-5-methoxypentanoic acid
CID 81078963
2-[(2-methylsulfonylanilino)methyl]butanoic acid
CID 65223947
2-(2-ethylhexanoylamino)-6-fluorobenzoic acid
CID 43442827
2-[(cinnolin-4-ylamino)methyl]butanoic acid
CID 65226536

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid?
The IUPAC name of 2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid (CID 79513210) is 2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid.
What is the SMILES notation for 2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid?
The canonical SMILES for 2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid is CCC(CNc1cccc(F)c1C(N)=O)C(=O)O.
What is the InChIKey of 2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid?
The InChIKey is JWPXNNUBDYJCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-2-7(12(17)18)6-15-9-5-3-4-8(13)10(9)11(14)16/h3-5,7,15H,2,6H2,1H3,(H2,14,16)(H,17,18).
What are the key properties of 2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid?
2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid is sourced from PubChem (CID 79513210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).