(2S)-4-amino-4-oxo-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

C10H16F3N3O4 — CID 63719033

IUPAC(2S)-4-amino-4-oxo-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C10H16F3N3O4/c1-5(2)16(4-10(11,12)13)9(20)15-6(8(18)19)3-7(14)17/h5-6H,3-4H2,1-2H3,(H2,14,17)(H,15,20)(H,18,19)/t6-/m0/s1
InChIKeyBLIAGTPUZXYHRP-LURJTMIESA-N
MW299.25 g/mol
LogP0.30
Rot. Bonds6

About (2S)-4-amino-4-oxo-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

(2S)-4-amino-4-oxo-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (PubChem CID 63719033) has the molecular formula C10H16F3N3O4 and a molecular weight of 299.25 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
PubChem CID63719033
Molecular FormulaC10H16F3N3O4
Molecular Weight299.25 g/mol
Exact Mass299.11
IUPAC Name(2S)-4-amino-4-oxo-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C10H16F3N3O4/c1-5(2)16(4-10(11,12)13)9(20)15-6(8(18)19)3-7(14)17/h5-6H,3-4H2,1-2H3,(H2,14,17)(H,15,20)(H,18,19)/t6-/m0/s1
InChIKeyBLIAGTPUZXYHRP-LURJTMIESA-N
XLogP0.30
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-4-amino-4-oxo-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-4-amino-2-[[ethyl(propan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
CID 63716409
(2S)-4-amino-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
CID 63719398
(2S)-4-amino-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
CID 82951704
3-ethyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)urea
CID 115585947
(2R)-4-amino-2-[[methyl(2-methylpropyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826094
2-methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 79801521
(2S)-4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
CID 55231129
4-amino-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
CID 55000358
(2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid
CID 103309191
(2R)-4-amino-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 114005644
(2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63304853
(2S)-4-amino-2-[[ethyl(2-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid
CID 79470692

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (CID 63719033) is (2S)-4-amino-4-oxo-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is CC(C)N(CC(F)(F)F)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The InChIKey is BLIAGTPUZXYHRP-LURJTMIESA-N. The full InChI is InChI=1S/C10H16F3N3O4/c1-5(2)16(4-10(11,12)13)9(20)15-6(8(18)19)3-7(14)17/h5-6H,3-4H2,1-2H3,(H2,14,17)(H,15,20)(H,18,19)/t6-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
(2S)-4-amino-4-oxo-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid has a molecular weight of 299.25 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 63719033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).