4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid

C15H21FN2O3 — CID 60834112

IUPAC4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)CC(=O)Nc1ccccc1F
InChIInChI=1S/C15H21FN2O3/c1-11(2)18(9-5-8-15(20)21)10-14(19)17-13-7-4-3-6-12(13)16/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyXTWVXPHSWXBXDW-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.34
Rot. Bonds8

About 4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid

4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid (PubChem CID 60834112) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
PubChem CID60834112
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)CC(=O)Nc1ccccc1F
InChIInChI=1S/C15H21FN2O3/c1-11(2)18(9-5-8-15(20)21)10-14(19)17-13-7-4-3-6-12(13)16/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyXTWVXPHSWXBXDW-UHFFFAOYSA-N
XLogP2.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987825
3-[[2-(2-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840353
4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834743
4-(2-fluoroanilino)-4-oxobutanoic acid
CID 573893
3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835213
2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913197
2-[[2-(2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008384
2-[[2-(2-carbamoylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838809
3-[[2-(2-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326624
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840518
N-(2-fluorophenyl)-3-[2-methylpropyl(methylsulfonyl)amino]propanamide
CID 113136920
3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835214

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid (CID 60834112) is 4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)CC(=O)Nc1ccccc1F.
What is the InChIKey of 4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid?
The InChIKey is XTWVXPHSWXBXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-11(2)18(9-5-8-15(20)21)10-14(19)17-13-7-4-3-6-12(13)16/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid?
4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid has a molecular weight of 296.34 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60834112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).