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

C10H15F3N2O4 — CID 551921

IUPACmethyl 3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)CNC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C10H15F3N2O4/c1-5(2)7(8(17)19-3)15-6(16)4-14-9(18)10(11,12)13/h5,7H,4H2,1-3H3,(H,14,18)(H,15,16)
InChIKeyPFEQASDFIBPHJY-UHFFFAOYSA-N
MW284.23 g/mol
LogP-0.02
Rot. Bonds5

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

methyl 3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoate (PubChem CID 551921) has the molecular formula C10H15F3N2O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is methyl 3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoate
PubChem CID551921
Molecular FormulaC10H15F3N2O4
Molecular Weight284.23 g/mol
Exact Mass284.10
IUPAC Namemethyl 3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)CNC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C10H15F3N2O4/c1-5(2)7(8(17)19-3)15-6(16)4-14-9(18)10(11,12)13/h5,7H,4H2,1-3H3,(H,14,18)(H,15,16)
InChIKeyPFEQASDFIBPHJY-UHFFFAOYSA-N
XLogP-0.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

AV zwitterion
CID 6992383
methyl N-acetylvalinate
CID 301593
(2S)-2-[(2-azaniumylacetyl)amino]-3-methylbutanoate
CID 6994979
Methyl N-acetyl-L-valinate
CID 638154
Ac-Ala-Val-Ome
CID 166176924
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate
CID 127044382
Methyl N-(trifluoroacetyl)-L-leucinate
CID 14389998
Methyl (2R)-2-acetamido-3-methylbutanoate
CID 11008407
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
CID 57367831
L-Alanine, N-(N-acetyl-L-valyl)-methyl ester
CID 143301
Ctk4C4913
CID 10656890
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 14949280

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoate (CID 551921) is methyl 3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoate is COC(=O)C(NC(=O)CNC(=O)C(F)(F)F)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoate?
The InChIKey is PFEQASDFIBPHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O4/c1-5(2)7(8(17)19-3)15-6(16)4-14-9(18)10(11,12)13/h5,7H,4H2,1-3H3,(H,14,18)(H,15,16).
What are the key properties of methyl 3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoate?
methyl 3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoate has a molecular weight of 284.23 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]butanoate is sourced from PubChem (CID 551921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).