(4S)-4-amino-5-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-5-oxopentanoic acid

C14H14F3NO6 — CID 101484105

IUPAC(4S)-4-amino-5-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)OCC(=O)c1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO6/c15-14(16,17)8-5-7(1-3-10(8)19)11(20)6-24-13(23)9(18)2-4-12(21)22/h1,3,5,9,19H,2,4,6,18H2,(H,21,22)/t9-/m0/s1
InChIKeyMQAVVXFFRZXERK-VIFPVBQESA-N
MW349.26 g/mol
LogP1.33
Rot. Bonds7

About (4S)-4-amino-5-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-5-oxopentanoic acid

(4S)-4-amino-5-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-5-oxopentanoic acid (PubChem CID 101484105) has the molecular formula C14H14F3NO6 and a molecular weight of 349.26 g/mol. Its IUPAC name is (4S)-4-amino-5-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-5-oxopentanoic acid
PubChem CID101484105
Molecular FormulaC14H14F3NO6
Molecular Weight349.26 g/mol
Exact Mass349.08
IUPAC Name(4S)-4-amino-5-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)OCC(=O)c1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO6/c15-14(16,17)8-5-7(1-3-10(8)19)11(20)6-24-13(23)9(18)2-4-12(21)22/h1,3,5,9,19H,2,4,6,18H2,(H,21,22)/t9-/m0/s1
InChIKeyMQAVVXFFRZXERK-VIFPVBQESA-N
XLogP1.33
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-5-oxopentanoic acid (CID 101484105) is (4S)-4-amino-5-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-5-oxopentanoic acid is N[C@@H](CCC(=O)O)C(=O)OCC(=O)c1ccc(O)c(C(F)(F)F)c1.
What is the InChIKey of (4S)-4-amino-5-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-5-oxopentanoic acid?
The InChIKey is MQAVVXFFRZXERK-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14F3NO6/c15-14(16,17)8-5-7(1-3-10(8)19)11(20)6-24-13(23)9(18)2-4-12(21)22/h1,3,5,9,19H,2,4,6,18H2,(H,21,22)/t9-/m0/s1.
What are the key properties of (4S)-4-amino-5-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-5-oxopentanoic acid?
(4S)-4-amino-5-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-5-oxopentanoic acid has a molecular weight of 349.26 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 101484105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).