(3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

C27H20N2O8 — CID 175863465

IUPAC(3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H20N2O8/c30-23(31)13-22(26(34)37-29-24(32)19-11-5-6-12-20(19)25(29)33)28-27(35)36-14-21-17-9-3-1-7-15(17)16-8-2-4-10-18(16)21/h1-12,21-22H,13-14H2,(H,28,35)(H,30,31)/t22-/m0/s1
InChIKeyXPURASOMOVGJFU-QFIPXVFZSA-N
MW500.46 g/mol
LogP3.12
Rot. Bonds7

About (3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

(3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 175863465) has the molecular formula C27H20N2O8 and a molecular weight of 500.46 g/mol. Its IUPAC name is (3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
PubChem CID175863465
Molecular FormulaC27H20N2O8
Molecular Weight500.46 g/mol
Exact Mass500.12
IUPAC Name(3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H20N2O8/c30-23(31)13-22(26(34)37-29-24(32)19-11-5-6-12-20(19)25(29)33)28-27(35)36-14-21-17-9-3-1-7-15(17)16-8-2-4-10-18(16)21/h1-12,21-22H,13-14H2,(H,28,35)(H,30,31)/t22-/m0/s1
InChIKeyXPURASOMOVGJFU-QFIPXVFZSA-N
XLogP3.12
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid 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

(2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 154607537
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 11386214
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
bis(2,5-dioxopyrrolidin-1-yl) carbonate;bis(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioic acid
CID 159986268
(2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-1-ylpropanoate
CID 150626841
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid
CID 70010023
3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid
CID 88564207

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (CID 175863465) is (3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The InChIKey is XPURASOMOVGJFU-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H20N2O8/c30-23(31)13-22(26(34)37-29-24(32)19-11-5-6-12-20(19)25(29)33)28-27(35)36-14-21-17-9-3-1-7-15(17)16-8-2-4-10-18(16)21/h1-12,21-22H,13-14H2,(H,28,35)(H,30,31)/t22-/m0/s1.
What are the key properties of (3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
(3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 500.46 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 175863465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).