(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C23H24F3NO5 — CID 69328330

IUPAC(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)O[C@@H]([C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(F)(F)F
InChIInChI=1S/C23H24F3NO5/c1-22(2,3)32-19(23(24,25)26)18(20(28)29)27-21(30)31-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-19H,12H2,1-3H3,(H,27,30)(H,28,29)/t18-,19-/m0/s1
InChIKeyKWOWWFXFFDWSGY-OALUTQOASA-N
MW451.44 g/mol
LogP4.72
Rot. Bonds6

About (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid

(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 69328330) has the molecular formula C23H24F3NO5 and a molecular weight of 451.44 g/mol. Its IUPAC name is (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID69328330
Molecular FormulaC23H24F3NO5
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Name(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)O[C@@H]([C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(F)(F)F
InChIInChI=1S/C23H24F3NO5/c1-22(2,3)32-19(23(24,25)26)18(20(28)29)27-21(30)31-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-19H,12H2,1-3H3,(H,27,30)(H,28,29)/t18-,19-/m0/s1
InChIKeyKWOWWFXFFDWSGY-OALUTQOASA-N
XLogP4.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 102153921
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]pentanoic acid
CID 170899056
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid
CID 53394879
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
(2R,3S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid
CID 177277763
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
CID 26985911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 69328330) is (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid is CC(C)(C)O[C@@H]([C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is KWOWWFXFFDWSGY-OALUTQOASA-N. The full InChI is InChI=1S/C23H24F3NO5/c1-22(2,3)32-19(23(24,25)26)18(20(28)29)27-21(30)31-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-19H,12H2,1-3H3,(H,27,30)(H,28,29)/t18-,19-/m0/s1.
What are the key properties of (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 451.44 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 69328330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).