4-[[4-(aminomethyl)-2-methylhexyl]amino]-2,3-difluoro-4-oxobutanoic acid

C12H22F2N2O3 — CID 163843457

IUPAC4-[[4-(aminomethyl)-2-methylhexyl]amino]-2,3-difluoro-4-oxobutanoic acid
SMILESCCC(CN)CC(C)CNC(=O)C(F)C(F)C(=O)O
InChIInChI=1S/C12H22F2N2O3/c1-3-8(5-15)4-7(2)6-16-11(17)9(13)10(14)12(18)19/h7-10H,3-6,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyOOBGKOKIAZIWAT-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.87
Rot. Bonds9

About 4-[[4-(aminomethyl)-2-methylhexyl]amino]-2,3-difluoro-4-oxobutanoic acid

4-[[4-(aminomethyl)-2-methylhexyl]amino]-2,3-difluoro-4-oxobutanoic acid (PubChem CID 163843457) has the molecular formula C12H22F2N2O3 and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)-2-methylhexyl]amino]-2,3-difluoro-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(aminomethyl)-2-methylhexyl]amino]-2,3-difluoro-4-oxobutanoic acid
PubChem CID163843457
Molecular FormulaC12H22F2N2O3
Molecular Weight280.31 g/mol
Exact Mass280.16
IUPAC Name4-[[4-(aminomethyl)-2-methylhexyl]amino]-2,3-difluoro-4-oxobutanoic acid
SMILESCCC(CN)CC(C)CNC(=O)C(F)C(F)C(=O)O
InChIInChI=1S/C12H22F2N2O3/c1-3-8(5-15)4-7(2)6-16-11(17)9(13)10(14)12(18)19/h7-10H,3-6,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyOOBGKOKIAZIWAT-UHFFFAOYSA-N
XLogP0.87
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(aminomethyl)-2-methylhexyl]amino]-2,3-difluoro-4-oxobutanoic acid with MolForge

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Related Compounds

(3R)-3-amino-4-[[(2S)-4-methylhexan-2-yl]amino]-4-oxobutanoic acid
CID 44369611
(2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid
CID 57572649
4-[(2,2-Difluoro-4-methylpentanoyl)amino]butanoic acid
CID 59459026
2,3-Dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid
CID 76569348
(3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)butanoic acid
CID 89205912
(2R)-4-(1-fluoroethylamino)-2-methyl-4-oxobutanoic acid
CID 139295835
(2R,3R)-2,3-dimethyl-4-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctylamino)butanoic acid
CID 143490817
4-(5-Ethyloctan-2-ylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
CID 155110950
4-(Butylamino)-2-methyl-4-oxobutanoic acid
CID 286292
4-[(2-Ethylhexyl)amino]-4-oxobutanoic acid
CID 2932551
(2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 23631914
2-Methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 43529728

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)-2-methylhexyl]amino]-2,3-difluoro-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(aminomethyl)-2-methylhexyl]amino]-2,3-difluoro-4-oxobutanoic acid (CID 163843457) is 4-[[4-(aminomethyl)-2-methylhexyl]amino]-2,3-difluoro-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(aminomethyl)-2-methylhexyl]amino]-2,3-difluoro-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(aminomethyl)-2-methylhexyl]amino]-2,3-difluoro-4-oxobutanoic acid is CCC(CN)CC(C)CNC(=O)C(F)C(F)C(=O)O.
What is the InChIKey of 4-[[4-(aminomethyl)-2-methylhexyl]amino]-2,3-difluoro-4-oxobutanoic acid?
The InChIKey is OOBGKOKIAZIWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O3/c1-3-8(5-15)4-7(2)6-16-11(17)9(13)10(14)12(18)19/h7-10H,3-6,15H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[[4-(aminomethyl)-2-methylhexyl]amino]-2,3-difluoro-4-oxobutanoic acid?
4-[[4-(aminomethyl)-2-methylhexyl]amino]-2,3-difluoro-4-oxobutanoic acid has a molecular weight of 280.31 g/mol, XLogP of 0.87, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)-2-methylhexyl]amino]-2,3-difluoro-4-oxobutanoic acid is sourced from PubChem (CID 163843457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).