(2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C22H20N2O6 — CID 54264844

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1c(O)ccc1O
InChIInChI=1S/C22H20N2O6/c1-13(21(27)30-24-19(25)10-11-20(24)26)23-22(28)29-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-11,13,18,25-26H,12H2,1H3,(H,23,28)/t13-/m0/s1
InChIKeyRGAROOXBGJDRNC-ZDUSSCGKSA-N
MW408.41 g/mol
LogP2.78
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 54264844) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID54264844
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1c(O)ccc1O
InChIInChI=1S/C22H20N2O6/c1-13(21(27)30-24-19(25)10-11-20(24)26)23-22(28)29-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-11,13,18,25-26H,12H2,1H3,(H,23,28)/t13-/m0/s1
InChIKeyRGAROOXBGJDRNC-ZDUSSCGKSA-N
XLogP2.78
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 54264844) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is RGAROOXBGJDRNC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-13(21(27)30-24-19(25)10-11-20(24)26)23-22(28)29-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-11,13,18,25-26H,12H2,1H3,(H,23,28)/t13-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 408.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 54264844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).