propan-2-yl 4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C9H13F3N2O4 — CID 6431461

IUPACpropan-2-yl 4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCC(C)OC(=O)C(CC(N)=O)NC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-4(2)18-7(16)5(3-6(13)15)14-8(17)9(10,11)12/h4-5H,3H2,1-2H3,(H2,13,15)(H,14,17)
InChIKeyUGWVCQFPDLOFQH-UHFFFAOYSA-N
MW270.21 g/mol
LogP-0.14
Rot. Bonds5

About propan-2-yl 4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate

propan-2-yl 4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 6431461) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is propan-2-yl 4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID6431461
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Namepropan-2-yl 4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCC(C)OC(=O)C(CC(N)=O)NC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-4(2)18-7(16)5(3-6(13)15)14-8(17)9(10,11)12/h4-5H,3H2,1-2H3,(H2,13,15)(H,14,17)
InChIKeyUGWVCQFPDLOFQH-UHFFFAOYSA-N
XLogP-0.14
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Butan-2-yl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-D-alaninate
CID 91979311
Aspartic acid, trifluoroacetyl-isopropyl ester
CID 6430287
methyl (2S)-2-acetamido-4-amino-4-oxobutanoate
CID 2825899
Methyl 2-acetamido-4-amino-4-oxobutanoate
CID 3803103
L-Aspartic acid, N-(trifluoroacetyl)-, dibutyl ester
CID 14029270
tert-butyl (2S)-4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 166436899
2,4-Diaminobutanoic acid, trifluoroacetyl-isopropyl ester
CID 6430284
Aspartic acid, N-(trifluoroacetyl)-, dibutyl ester, L-
CID 527825
Dipentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate
CID 537840
Dipropyl N-(heptafluorobutyryl)aspartate
CID 541132
Dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate
CID 546679
N-TFA-aspartic acid
CID 586809

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of propan-2-yl 4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 6431461) is propan-2-yl 4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for propan-2-yl 4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for propan-2-yl 4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CC(C)OC(=O)C(CC(N)=O)NC(=O)C(F)(F)F.
What is the InChIKey of propan-2-yl 4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is UGWVCQFPDLOFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c1-4(2)18-7(16)5(3-6(13)15)14-8(17)9(10,11)12/h4-5H,3H2,1-2H3,(H2,13,15)(H,14,17).
What are the key properties of propan-2-yl 4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
propan-2-yl 4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 270.21 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-amino-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 6431461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).