4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid

C11H16F2N2O4 — CID 114226143

IUPAC4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C11H16F2N2O4/c12-11(13)3-1-2-6(5-11)9(17)15-7(10(18)19)4-8(14)16/h6-7H,1-5H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyDYBRSBCIHQYNEA-UHFFFAOYSA-N
MW278.25 g/mol
LogP0.26
Rot. Bonds5

About 4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid

4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid (PubChem CID 114226143) has the molecular formula C11H16F2N2O4 and a molecular weight of 278.25 g/mol. Its IUPAC name is 4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid
PubChem CID114226143
Molecular FormulaC11H16F2N2O4
Molecular Weight278.25 g/mol
Exact Mass278.11
IUPAC Name4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C11H16F2N2O4/c12-11(13)3-1-2-6(5-11)9(17)15-7(10(18)19)4-8(14)16/h6-7H,1-5H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyDYBRSBCIHQYNEA-UHFFFAOYSA-N
XLogP0.26
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-amino-2-[(3,3-difluorocyclopentanecarbonyl)amino]-4-oxobutanoic acid
CID 114226244
2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid
CID 114226223
2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid
CID 114226173
N-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide
CID 114226310
4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid
CID 55110091
(2S)-4-amino-2-[(1-methylpiperidine-4-carbonyl)amino]-4-oxobutanoic acid
CID 110837241
N-(5-aminopentan-2-yl)-3,3-difluorocyclohexane-1-carboxamide
CID 114226715
4-amino-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-oxobutanoic acid
CID 43092294
N-ethoxy-3,3-difluorocyclohexane-1-carboxamide
CID 130487784
4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid
CID 43171434
3,3-difluoro-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 130487789
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid (CID 114226143) is 4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C1CCCC(F)(F)C1)C(=O)O.
What is the InChIKey of 4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid?
The InChIKey is DYBRSBCIHQYNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O4/c12-11(13)3-1-2-6(5-11)9(17)15-7(10(18)19)4-8(14)16/h6-7H,1-5H2,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid?
4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid has a molecular weight of 278.25 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 114226143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).