2-(methylamino)-4-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]butanoic acid

C9H13F3N2O3 — CID 129047843

IUPAC2-(methylamino)-4-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]butanoic acid
SMILESCNC(CC(=O)NC1(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C9H13F3N2O3/c1-13-5(7(16)17)4-6(15)14-8(2-3-8)9(10,11)12/h5,13H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyREDVOJDRSUKKBF-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.26
Rot. Bonds5

About 2-(methylamino)-4-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]butanoic acid

2-(methylamino)-4-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]butanoic acid (PubChem CID 129047843) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 2-(methylamino)-4-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]butanoic acid.

Molecular Properties

Compound Name2-(methylamino)-4-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]butanoic acid
PubChem CID129047843
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name2-(methylamino)-4-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]butanoic acid
SMILESCNC(CC(=O)NC1(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C9H13F3N2O3/c1-13-5(7(16)17)4-6(15)14-8(2-3-8)9(10,11)12/h5,13H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyREDVOJDRSUKKBF-UHFFFAOYSA-N
XLogP0.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]butanoic acid?
The IUPAC name of 2-(methylamino)-4-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]butanoic acid (CID 129047843) is 2-(methylamino)-4-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]butanoic acid.
What is the SMILES notation for 2-(methylamino)-4-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]butanoic acid?
The canonical SMILES for 2-(methylamino)-4-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]butanoic acid is CNC(CC(=O)NC1(C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 2-(methylamino)-4-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]butanoic acid?
The InChIKey is REDVOJDRSUKKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-13-5(7(16)17)4-6(15)14-8(2-3-8)9(10,11)12/h5,13H,2-4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(methylamino)-4-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]butanoic acid?
2-(methylamino)-4-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]butanoic acid has a molecular weight of 254.21 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 2-(methylamino)-4-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]butanoic acid is sourced from PubChem (CID 129047843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).