3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol

C32H37NO7 — CID 175451264

IUPAC3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol
SMILESCCC(C)(O)CC.O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C26H23NO6.C6H14O/c28-24(29)14-23(25(30)32-15-17-8-2-1-3-9-17)27-26(31)33-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22;1-4-6(3,7)5-2/h1-13,22-23H,14-16H2,(H,27,31)(H,28,29);7H,4-5H2,1-3H3
InChIKeyWMDOCNHHUNRSOY-UHFFFAOYSA-N
MW547.65 g/mol
LogP5.67
Rot. Bonds10

About 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol

3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol (PubChem CID 175451264) has the molecular formula C32H37NO7 and a molecular weight of 547.65 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol.

Molecular Properties

Compound Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol
PubChem CID175451264
Molecular FormulaC32H37NO7
Molecular Weight547.65 g/mol
Exact Mass547.26
IUPAC Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol
SMILESCCC(C)(O)CC.O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C26H23NO6.C6H14O/c28-24(29)14-23(25(30)32-15-17-8-2-1-3-9-17)27-26(31)33-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22;1-4-6(3,7)5-2/h1-13,22-23H,14-16H2,(H,27,31)(H,28,29);7H,4-5H2,1-3H3
InChIKeyWMDOCNHHUNRSOY-UHFFFAOYSA-N
XLogP5.67
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 102217159
benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 11386214
(4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 23243405
(4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 177450535
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate
CID 162698810
benzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 145301753

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol?
The IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol (CID 175451264) is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol.
What is the SMILES notation for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol?
The canonical SMILES for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol is CCC(C)(O)CC.O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.
What is the InChIKey of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol?
The InChIKey is WMDOCNHHUNRSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6.C6H14O/c28-24(29)14-23(25(30)32-15-17-8-2-1-3-9-17)27-26(31)33-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22;1-4-6(3,7)5-2/h1-13,22-23H,14-16H2,(H,27,31)(H,28,29);7H,4-5H2,1-3H3.
What are the key properties of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol?
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol has a molecular weight of 547.65 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol is sourced from PubChem (CID 175451264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).