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

C23H20N2O4 — CID 978322

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccncc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H20N2O4/c26-22(27)21(13-15-9-11-24-12-10-15)25-23(28)29-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13-14H2,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeySCSSXJVRZMQUKA-NRFANRHFSA-N
MW388.42 g/mol
LogP3.62
Rot. Bonds6

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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid (PubChem CID 978322) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
PubChem CID978322
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccncc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H20N2O4/c26-22(27)21(13-15-9-11-24-12-10-15)25-23(28)29-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13-14H2,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeySCSSXJVRZMQUKA-NRFANRHFSA-N
XLogP3.62
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid (CID 978322) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid is O=C(N[C@@H](Cc1ccncc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid?
The InChIKey is SCSSXJVRZMQUKA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20N2O4/c26-22(27)21(13-15-9-11-24-12-10-15)25-23(28)29-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13-14H2,(H,25,28)(H,26,27)/t21-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid has a molecular weight of 388.42 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid is sourced from PubChem (CID 978322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).