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

C9H13F3N2O4 — CID 114897590

IUPAC2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-5(8(17)18)7(16)14(2)3-6(15)13-4-9(10,11)12/h5H,3-4H2,1-2H3,(H,13,15)(H,17,18)
InChIKeyALGVIHZXKZKCDF-UHFFFAOYSA-N
MW270.21 g/mol
LogP-0.16
Rot. Bonds5

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

2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid (PubChem CID 114897590) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid
PubChem CID114897590
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-5(8(17)18)7(16)14(2)3-6(15)13-4-9(10,11)12/h5H,3-4H2,1-2H3,(H,13,15)(H,17,18)
InChIKeyALGVIHZXKZKCDF-UHFFFAOYSA-N
XLogP-0.16
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid
CID 64894367
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
N-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
CID 54876595
(2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
CID 61165285
2-[3-hydroxybutyl(methyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 111488551
1-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cyclobutane-1-carboxamide
CID 81172740
1-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]cyclohexane-1-carboxamide
CID 60946592
2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 78787831
2,4-diamino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 61107945
2-[methyl-[3-oxo-3-(2,2,2-trifluoroethylcarbamoylamino)propyl]amino]propanoic acid
CID 119912871
2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 79585653

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid (CID 114897590) is 2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid is CC(C(=O)O)C(=O)N(C)CC(=O)NCC(F)(F)F.
What is the InChIKey of 2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid?
The InChIKey is ALGVIHZXKZKCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c1-5(8(17)18)7(16)14(2)3-6(15)13-4-9(10,11)12/h5H,3-4H2,1-2H3,(H,13,15)(H,17,18).
What are the key properties of 2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid?
2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid has a molecular weight of 270.21 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 114897590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).