(4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate

C13H15F7NO5- — CID 71408430

IUPAC(4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate
SMILESCCCCOC(=O)[C@H](CCC(=O)[O-])NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F7NO5/c1-2-3-6-26-9(24)7(4-5-8(22)23)21-10(25)11(14,15)12(16,17)13(18,19)20/h7H,2-6H2,1H3,(H,21,25)(H,22,23)/p-1/t7-/m0/s1
InChIKeyVUGBEXMWWSCEAD-ZETCQYMHSA-M
MW398.25 g/mol
LogP1.18
Rot. Bonds10

About (4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate

(4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate (PubChem CID 71408430) has the molecular formula C13H15F7NO5- and a molecular weight of 398.25 g/mol. Its IUPAC name is (4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate.

Molecular Properties

Compound Name(4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate
PubChem CID71408430
Molecular FormulaC13H15F7NO5-
Molecular Weight398.25 g/mol
Exact Mass398.08
IUPAC Name(4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate
SMILESCCCCOC(=O)[C@H](CCC(=O)[O-])NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F7NO5/c1-2-3-6-26-9(24)7(4-5-8(22)23)21-10(25)11(14,15)12(16,17)13(18,19)20/h7H,2-6H2,1H3,(H,21,25)(H,22,23)/p-1/t7-/m0/s1
InChIKeyVUGBEXMWWSCEAD-ZETCQYMHSA-M
XLogP1.18
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(4S)-5-ethoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
CID 71408414
(4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid
CID 71408409
decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
CID 91740138
heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
CID 91740733
tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
CID 20837558
tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
CID 91719469
heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
CID 91719472
hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
CID 91745353
pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
CID 91739983
heptadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
CID 91745612
octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
CID 91745600
sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate
CID 146077694

Frequently Asked Questions

What is the IUPAC name of (4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate?
The IUPAC name of (4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate (CID 71408430) is (4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate.
What is the SMILES notation for (4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate?
The canonical SMILES for (4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate is CCCCOC(=O)[C@H](CCC(=O)[O-])NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate?
The InChIKey is VUGBEXMWWSCEAD-ZETCQYMHSA-M. The full InChI is InChI=1S/C13H16F7NO5/c1-2-3-6-26-9(24)7(4-5-8(22)23)21-10(25)11(14,15)12(16,17)13(18,19)20/h7H,2-6H2,1H3,(H,21,25)(H,22,23)/p-1/t7-/m0/s1.
What are the key properties of (4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate?
(4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate has a molecular weight of 398.25 g/mol, XLogP of 1.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate is sourced from PubChem (CID 71408430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).