(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid

C24H22N2O5 — CID 178201529

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid
SMILESO=C(N[C@@H](COCc1ccncc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H22N2O5/c27-23(28)22(15-30-13-16-9-11-25-12-10-16)26-24(29)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-15H2,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyLZDYEMISNMTJOB-QFIPXVFZSA-N
MW418.45 g/mol
LogP3.59
Rot. Bonds8

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid (PubChem CID 178201529) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid
PubChem CID178201529
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid
SMILESO=C(N[C@@H](COCc1ccncc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H22N2O5/c27-23(28)22(15-30-13-16-9-11-25-12-10-16)26-24(29)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-15H2,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyLZDYEMISNMTJOB-QFIPXVFZSA-N
XLogP3.59
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-phenylmethoxyphosphanium
CID 102270813
(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 18397404
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid
CID 154928808
(2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 142490864
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
3-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 156691122
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phosphonooxypropanoic acid
CID 56845347

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid (CID 178201529) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid is O=C(N[C@@H](COCc1ccncc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid?
The InChIKey is LZDYEMISNMTJOB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N2O5/c27-23(28)22(15-30-13-16-9-11-25-12-10-16)26-24(29)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-15H2,(H,26,29)(H,27,28)/t22-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid has a molecular weight of 418.45 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid is sourced from PubChem (CID 178201529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).