(2S)-3-(2-cyano-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C24H19N3O4 — CID 146168941

IUPAC(2S)-3-(2-cyano-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESN#Cc1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccn1
InChIInChI=1S/C24H19N3O4/c25-13-16-11-15(9-10-26-16)12-22(23(28)29)27-24(30)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,21-22H,12,14H2,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKeyUQNMARIODAVVLJ-QFIPXVFZSA-N
MW413.43 g/mol
LogP3.49
Rot. Bonds6

About (2S)-3-(2-cyano-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-(2-cyano-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 146168941) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is (2S)-3-(2-cyano-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-cyano-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID146168941
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name(2S)-3-(2-cyano-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESN#Cc1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccn1
InChIInChI=1S/C24H19N3O4/c25-13-16-11-15(9-10-26-16)12-22(23(28)29)27-24(30)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,21-22H,12,14H2,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKeyUQNMARIODAVVLJ-QFIPXVFZSA-N
XLogP3.49
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-cyano-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(2-cyano-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 146168941) is (2S)-3-(2-cyano-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(2-cyano-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(2-cyano-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is N#Cc1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccn1.
What is the InChIKey of (2S)-3-(2-cyano-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is UQNMARIODAVVLJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H19N3O4/c25-13-16-11-15(9-10-26-16)12-22(23(28)29)27-24(30)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,21-22H,12,14H2,(H,27,30)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-3-(2-cyano-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-(2-cyano-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 413.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-cyano-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 146168941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).