(2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid

C27H25ClO4 — CID 146517437

IUPAC(2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
SMILESC[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C27H25ClO4/c1-17(20(26(29)30)15-12-18-10-13-19(28)14-11-18)27(31)32-16-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-11,13-14,17,20,25H,12,15-16H2,1H3,(H,29,30)/t17-,20-/m1/s1
InChIKeyYQOXAADIGUCPMC-YLJYHZDGSA-N
MW448.95 g/mol
LogP5.97
Rot. Bonds8

About (2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid

(2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid (PubChem CID 146517437) has the molecular formula C27H25ClO4 and a molecular weight of 448.95 g/mol. Its IUPAC name is (2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
PubChem CID146517437
Molecular FormulaC27H25ClO4
Molecular Weight448.95 g/mol
Exact Mass448.14
IUPAC Name(2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
SMILESC[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C27H25ClO4/c1-17(20(26(29)30)15-12-18-10-13-19(28)14-11-18)27(31)32-16-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-11,13-14,17,20,25H,12,15-16H2,1H3,(H,29,30)/t17-,20-/m1/s1
InChIKeyYQOXAADIGUCPMC-YLJYHZDGSA-N
XLogP5.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 165470059
2-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664385
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid
CID 159963663
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-3-methylpentanoic acid
CID 149470928
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
2,2-diamino-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 69036626
2,6-diamino-7-(9H-fluoren-9-ylmethoxy)-7-oxoheptanoic acid
CID 74001834
(2R)-2,6-diamino-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonyl)hexanoic acid
CID 166520056
(2S)-3-(4-chlorophenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 146562456
4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid
CID 146596692
9H-fluoren-9-ylmethyl 2-amino-3-methylbutanoate
CID 4038449
(2S,3R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpentanoate
CID 86307440

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid (CID 146517437) is (2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid is C[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid?
The InChIKey is YQOXAADIGUCPMC-YLJYHZDGSA-N. The full InChI is InChI=1S/C27H25ClO4/c1-17(20(26(29)30)15-12-18-10-13-19(28)14-11-18)27(31)32-16-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-11,13-14,17,20,25H,12,15-16H2,1H3,(H,29,30)/t17-,20-/m1/s1.
What are the key properties of (2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid?
(2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid has a molecular weight of 448.95 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 146517437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).