(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid

C24H20FNO5 — CID 154725096

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1cc(O)ccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20FNO5/c25-21-10-9-15(27)11-14(21)12-22(23(28)29)26-24(30)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20,22,27H,12-13H2,(H,26,30)(H,28,29)/t22-/m0/s1
InChIKeyNCQINFRLKGJNQT-QFIPXVFZSA-N
MW421.42 g/mol
LogP4.07
Rot. Bonds6

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid (PubChem CID 154725096) has the molecular formula C24H20FNO5 and a molecular weight of 421.42 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
PubChem CID154725096
Molecular FormulaC24H20FNO5
Molecular Weight421.42 g/mol
Exact Mass421.13
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1cc(O)ccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20FNO5/c25-21-10-9-15(27)11-14(21)12-22(23(28)29)26-24(30)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20,22,27H,12-13H2,(H,26,30)(H,28,29)/t22-/m0/s1
InChIKeyNCQINFRLKGJNQT-QFIPXVFZSA-N
XLogP4.07
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-hydroxyphenyl)propanoic acid
CID 139211263
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid
CID 139034401
3-(3,5-difluoro-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882115
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 155889570
3-(2,3-difluoro-6-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882190
3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882353
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-4-pyridinyl)propanoic acid
CID 154725469
3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666231
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
5-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-fluoro-N-hydroxybenzeneamine oxide
CID 163140496
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170882474

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid (CID 154725096) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid is O=C(N[C@@H](Cc1cc(O)ccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid?
The InChIKey is NCQINFRLKGJNQT-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20FNO5/c25-21-10-9-15(27)11-14(21)12-22(23(28)29)26-24(30)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20,22,27H,12-13H2,(H,26,30)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid has a molecular weight of 421.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 154725096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).