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

C27H22N2O7 — CID 154607537

IUPAC(2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESO=C(N[C@@H](CCON1C(=O)c2ccccc2C1=O)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22N2O7/c30-24-20-11-5-6-12-21(20)25(31)29(24)36-14-13-23(26(32)33)28-27(34)35-15-22-18-9-3-1-7-16(18)17-8-2-4-10-19(17)22/h1-12,22-23H,13-15H2,(H,28,34)(H,32,33)/t23-/m0/s1
InChIKeyVWNTUYTZLQGLFH-QHCPKHFHSA-N
MW486.48 g/mol
LogP3.60
Rot. Bonds8

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

(2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (PubChem CID 154607537) has the molecular formula C27H22N2O7 and a molecular weight of 486.48 g/mol. Its IUPAC name is (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
PubChem CID154607537
Molecular FormulaC27H22N2O7
Molecular Weight486.48 g/mol
Exact Mass486.14
IUPAC Name(2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESO=C(N[C@@H](CCON1C(=O)c2ccccc2C1=O)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22N2O7/c30-24-20-11-5-6-12-21(20)25(31)29(24)36-14-13-23(26(32)33)28-27(34)35-15-22-18-9-3-1-7-16(18)17-8-2-4-10-19(17)22/h1-12,22-23H,13-15H2,(H,28,34)(H,32,33)/t23-/m0/s1
InChIKeyVWNTUYTZLQGLFH-QHCPKHFHSA-N
XLogP3.60
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 175863465
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2S)-4-cyclopentyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 169025300
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
(2S)-5-deuteriooxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 175932295
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoic acid
CID 22849769
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
5-anilino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 85181857
(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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (CID 154607537) is (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is O=C(N[C@@H](CCON1C(=O)c2ccccc2C1=O)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The InChIKey is VWNTUYTZLQGLFH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H22N2O7/c30-24-20-11-5-6-12-21(20)25(31)29(24)36-14-13-23(26(32)33)28-27(34)35-15-22-18-9-3-1-7-16(18)17-8-2-4-10-19(17)22/h1-12,22-23H,13-15H2,(H,28,34)(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
(2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 486.48 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 154607537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).