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

C23H25F2NO5 — CID 102153921

IUPAC(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)O[C@H](C(F)F)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H25F2NO5/c1-23(2,3)31-19(20(24)25)18(21(27)28)26-22(29)30-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-20H,12H2,1-3H3,(H,26,29)(H,27,28)/t18-,19-/m0/s1
InChIKeyWMHYUNXNICTUJW-OALUTQOASA-N
MW433.45 g/mol
LogP4.43
Rot. Bonds7

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

(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 102153921) has the molecular formula C23H25F2NO5 and a molecular weight of 433.45 g/mol. Its IUPAC name is (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID102153921
Molecular FormulaC23H25F2NO5
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)O[C@H](C(F)F)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H25F2NO5/c1-23(2,3)31-19(20(24)25)18(21(27)28)26-22(29)30-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-20H,12H2,1-3H3,(H,26,29)(H,27,28)/t18-,19-/m0/s1
InChIKeyWMHYUNXNICTUJW-OALUTQOASA-N
XLogP4.43
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 69328330
(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
3-(cyclopropanecarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2-dimethylpropane
CID 142383210
(2S,3S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxopentanoic acid
CID 102324396

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 102153921) is (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid is CC(C)(C)O[C@H](C(F)F)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is WMHYUNXNICTUJW-OALUTQOASA-N. The full InChI is InChI=1S/C23H25F2NO5/c1-23(2,3)31-19(20(24)25)18(21(27)28)26-22(29)30-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-20H,12H2,1-3H3,(H,26,29)(H,27,28)/t18-,19-/m0/s1.
What are the key properties of (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 433.45 g/mol, XLogP of 4.43, 7 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-difluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 102153921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).