2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid

C14H19FN2O3 — CID 79789880

IUPAC2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)NCc1ccccc1F)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-3-14(2,13(19)20)17-9-12(18)16-8-10-6-4-5-7-11(10)15/h4-7,17H,3,8-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyXRKASEGGAWXUQP-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.28
Rot. Bonds7

About 2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid

2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid (PubChem CID 79789880) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid
PubChem CID79789880
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)NCc1ccccc1F)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-3-14(2,13(19)20)17-9-12(18)16-8-10-6-4-5-7-11(10)15/h4-7,17H,3,8-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyXRKASEGGAWXUQP-UHFFFAOYSA-N
XLogP1.28
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789124
2-[2-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 114994555
2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79790533
2-acetamido-N-[(2-fluorophenyl)methyl]acetamide
CID 110686999
2-(3,5-dimethylanilino)-N-[(2-fluorophenyl)methyl]acetamide
CID 51225001
2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid
CID 43465750
2-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263929
(2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443246
2-amino-N-[(2-fluorophenyl)methyl]-2-methylbutanamide
CID 79796502
2-(2-fluorophenyl)-N-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]acetamide
CID 112992093
N-[(2-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604909
N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-4-methylbenzamide
CID 26887091

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid (CID 79789880) is 2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid is CCC(C)(NCC(=O)NCc1ccccc1F)C(=O)O.
What is the InChIKey of 2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid?
The InChIKey is XRKASEGGAWXUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-3-14(2,13(19)20)17-9-12(18)16-8-10-6-4-5-7-11(10)15/h4-7,17H,3,8-9H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid?
2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid has a molecular weight of 282.31 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 79789880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).