(2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid

C32H34O6 — CID 161016208

IUPAC(2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CCc1ccc(CC(CC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C32H34O6/c1-32(2,3)38-29(33)17-16-21-12-14-22(15-13-21)18-23(31(35)36)19-30(34)37-20-28-26-10-6-4-8-24(26)25-9-5-7-11-27(25)28/h4-15,23,28H,16-20H2,1-3H3,(H,35,36)
InChIKeyTXTJLLVHMYWHAP-UHFFFAOYSA-N
MW514.62 g/mol
LogP5.95
Rot. Bonds10

About (2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid

(2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid (PubChem CID 161016208) has the molecular formula C32H34O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is (2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid
PubChem CID161016208
Molecular FormulaC32H34O6
Molecular Weight514.62 g/mol
Exact Mass514.24
IUPAC Name(2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CCc1ccc(CC(CC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C32H34O6/c1-32(2,3)38-29(33)17-16-21-12-14-22(15-13-21)18-23(31(35)36)19-30(34)37-20-28-26-10-6-4-8-24(26)25-9-5-7-11-27(25)28/h4-15,23,28H,16-20H2,1-3H3,(H,35,36)
InChIKeyTXTJLLVHMYWHAP-UHFFFAOYSA-N
XLogP5.95
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 161419154
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4,4-dimethylpentanoic acid
CID 147470453
5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 162054957
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4-methylpentanoic acid
CID 58273355
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid
CID 157181376
4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid
CID 157199768
1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine
CID 162054956
(2S)-2-amino-3-(difluoromethoxy)propanoic acid;(2S)-2-(difluoromethoxymethyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid;(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;phosphanide;phosphorus(2-) monohydride
CID 162032904
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 56980534

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid (CID 161016208) is (2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid is CC(C)(C)OC(=O)CCc1ccc(CC(CC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.
What is the InChIKey of (2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid?
The InChIKey is TXTJLLVHMYWHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O6/c1-32(2,3)38-29(33)17-16-21-12-14-22(15-13-21)18-23(31(35)36)19-30(34)37-20-28-26-10-6-4-8-24(26)25-9-5-7-11-27(25)28/h4-15,23,28H,16-20H2,1-3H3,(H,35,36).
What are the key properties of (2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid?
(2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid has a molecular weight of 514.62 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 161016208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).