dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate

C12H18F3NO5 — CID 14251837

IUPACdipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate
SMILESCC(C)OC(=O)C[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C12H18F3NO5/c1-6(2)20-9(17)5-8(10(18)21-7(3)4)16-11(19)12(13,14)15/h6-8H,5H2,1-4H3,(H,16,19)/t8-/m0/s1
InChIKeyQAUKOKHHJRWFLV-QMMMGPOBSA-N
MW313.27 g/mol
LogP1.33
Rot. Bonds6

About dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate

dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate (PubChem CID 14251837) has the molecular formula C12H18F3NO5 and a molecular weight of 313.27 g/mol. Its IUPAC name is dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate.

Molecular Properties

Compound Namedipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate
PubChem CID14251837
Molecular FormulaC12H18F3NO5
Molecular Weight313.27 g/mol
Exact Mass313.11
IUPAC Namedipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate
SMILESCC(C)OC(=O)C[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C12H18F3NO5/c1-6(2)20-9(17)5-8(10(18)21-7(3)4)16-11(19)12(13,14)15/h6-8H,5H2,1-4H3,(H,16,19)/t8-/m0/s1
InChIKeyQAUKOKHHJRWFLV-QMMMGPOBSA-N
XLogP1.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-Diethyl 2-acetamidosuccinate
CID 11806500
Diisopentyl 2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]succinate
CID 551367
L-Aspartic acid, N-acetyl-, dimethyl ester
CID 13818106
Aspartic acid, N-(trifluoroacetyl)-, dimethyl ester, L-
CID 14535230
N-(Perfluoro-1-oxobutyl)aspartic acid 1-ethyl ester
CID 71317907
N-(Perfluoro-1-oxobutyl)aspartic acid 1-propyl ester
CID 71408425
N,O-Bis(2,2,2-trifluoroacetyl)-L-threonine methyl ester
CID 129659952
Aspartic acid, trifluoroacetyl-isopropyl ester
CID 6430287
Dimethyl 2-acetamidobutanedioate
CID 538799
Aspartic acid, dimethyl ester, L-
CID 285001
L-Aspartic acid, N-(trifluoroacetyl)-, dibutyl ester
CID 14029270
L-Threonine, N,O-di(trifluoroacetyl)-, 2,2,3,3,3-pentafluoropropyl ester
CID 91721211

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
The IUPAC name of dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate (CID 14251837) is dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate.
What is the SMILES notation for dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
The canonical SMILES for dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate is CC(C)OC(=O)C[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
The InChIKey is QAUKOKHHJRWFLV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18F3NO5/c1-6(2)20-9(17)5-8(10(18)21-7(3)4)16-11(19)12(13,14)15/h6-8H,5H2,1-4H3,(H,16,19)/t8-/m0/s1.
What are the key properties of dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate has a molecular weight of 313.27 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate is sourced from PubChem (CID 14251837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).