(3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

C26H22N2O4 — CID 7009826

IUPAC(3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESN#Cc1ccccc1C[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22N2O4/c27-15-18-8-2-1-7-17(18)13-19(14-25(29)30)28-26(31)32-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-12,19,24H,13-14,16H2,(H,28,31)(H,29,30)/t19-/m1/s1
InChIKeyIIXHWVWQIRQSSX-LJQANCHMSA-N
MW426.47 g/mol
LogP4.48
Rot. Bonds7

About (3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

(3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (PubChem CID 7009826) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is (3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
PubChem CID7009826
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name(3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESN#Cc1ccccc1C[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22N2O4/c27-15-18-8-2-1-7-17(18)13-19(14-25(29)30)28-26(31)32-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-12,19,24H,13-14,16H2,(H,28,31)(H,29,30)/t19-/m1/s1
InChIKeyIIXHWVWQIRQSSX-LJQANCHMSA-N
XLogP4.48
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid with MolForge

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Related Compounds

4-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 53398025
(2R)-3-(2-cyanophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7130592
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-phenylpentanoic acid
CID 2761612
(3S)-4-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171703009
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)butanoate
CID 7009727
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethylhexanoic acid
CID 163358524
(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid
CID 7010013
(3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 118704941
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 7009821
(3R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]pentanoic acid
CID 165466286
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)nonanoic acid
CID 95897978

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (CID 7009826) is (3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is N#Cc1ccccc1C[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The InChIKey is IIXHWVWQIRQSSX-LJQANCHMSA-N. The full InChI is InChI=1S/C26H22N2O4/c27-15-18-8-2-1-7-17(18)13-19(14-25(29)30)28-26(31)32-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-12,19,24H,13-14,16H2,(H,28,31)(H,29,30)/t19-/m1/s1.
What are the key properties of (3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
(3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 426.47 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 7009826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).