3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid

C9H14F3N3O4 — CID 64894367

IUPAC3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid
SMILESCN(CC(=O)NCC(F)(F)F)C(=O)C(N)CC(=O)O
InChIInChI=1S/C9H14F3N3O4/c1-15(8(19)5(13)2-7(17)18)3-6(16)14-4-9(10,11)12/h5H,2-4,13H2,1H3,(H,14,16)(H,17,18)
InChIKeyCLWXJCZTCFVYHL-UHFFFAOYSA-N
MW285.22 g/mol
LogP-1.07
Rot. Bonds6

About 3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid

3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid (PubChem CID 64894367) has the molecular formula C9H14F3N3O4 and a molecular weight of 285.22 g/mol. Its IUPAC name is 3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid
PubChem CID64894367
Molecular FormulaC9H14F3N3O4
Molecular Weight285.22 g/mol
Exact Mass285.09
IUPAC Name3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid
SMILESCN(CC(=O)NCC(F)(F)F)C(=O)C(N)CC(=O)O
InChIInChI=1S/C9H14F3N3O4/c1-15(8(19)5(13)2-7(17)18)3-6(16)14-4-9(10,11)12/h5H,2-4,13H2,1H3,(H,14,16)(H,17,18)
InChIKeyCLWXJCZTCFVYHL-UHFFFAOYSA-N
XLogP-1.07
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-methoxy-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
CID 81082824
2-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]hexanamide
CID 54871547
(2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
CID 61165285
2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid
CID 114897590
3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid
CID 64895138
2-amino-N-[2-(ethylamino)-2-oxoethyl]-N-methylbutanediamide
CID 60963300
1-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cyclobutane-1-carboxamide
CID 81172740
N-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
CID 54876595
1-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cyclohexane-1-carboxamide
CID 60946592
(2R)-2-amino-N-[2-(ethylamino)-2-oxoethyl]-N-methylpentanamide
CID 103795683
3-amino-4-[methyl(2-methylpropyl)amino]-4-oxobutanoic acid
CID 64895078
2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid
CID 61157104

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid (CID 64894367) is 3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid is CN(CC(=O)NCC(F)(F)F)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is CLWXJCZTCFVYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O4/c1-15(8(19)5(13)2-7(17)18)3-6(16)14-4-9(10,11)12/h5H,2-4,13H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid?
3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 285.22 g/mol, XLogP of -1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 64894367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).