methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate

C13H21F3N2O4 — CID 11759187

IUPACmethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C13H21F3N2O4/c1-6(2)8(18-12(21)13(14,15)16)10(19)17-9(7(3)4)11(20)22-5/h6-9H,1-5H3,(H,17,19)(H,18,21)/t8-,9-/m0/s1
InChIKeyQOWQDOQFULJVQA-IUCAKERBSA-N
MW326.32 g/mol
LogP1.00
Rot. Bonds6

About methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate (PubChem CID 11759187) has the molecular formula C13H21F3N2O4 and a molecular weight of 326.32 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate
PubChem CID11759187
Molecular FormulaC13H21F3N2O4
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Namemethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C13H21F3N2O4/c1-6(2)8(18-12(21)13(14,15)16)10(19)17-9(7(3)4)11(20)22-5/h6-9H,1-5H3,(H,17,19)(H,18,21)/t8-,9-/m0/s1
InChIKeyQOWQDOQFULJVQA-IUCAKERBSA-N
XLogP1.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate (CID 11759187) is methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate?
The InChIKey is QOWQDOQFULJVQA-IUCAKERBSA-N. The full InChI is InChI=1S/C13H21F3N2O4/c1-6(2)8(18-12(21)13(14,15)16)10(19)17-9(7(3)4)11(20)22-5/h6-9H,1-5H3,(H,17,19)(H,18,21)/t8-,9-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate has a molecular weight of 326.32 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoate is sourced from PubChem (CID 11759187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).