9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(3-oxobutanoylamino)phenyl]propyl]carbamate

C28H28N2O6 — CID 170835141

IUPAC9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(3-oxobutanoylamino)phenyl]propyl]carbamate
SMILESCC(=O)CC(=O)Nc1ccc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C28H28N2O6/c1-17(31)14-26(33)30-19-12-10-18(11-13-19)27(34)25(32)15-29-28(35)36-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,24-25,27,32,34H,14-16H2,1H3,(H,29,35)(H,30,33)
InChIKeyAMKXMDDVUUTJKT-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.54
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(3-oxobutanoylamino)phenyl]propyl]carbamate

9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(3-oxobutanoylamino)phenyl]propyl]carbamate (PubChem CID 170835141) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(3-oxobutanoylamino)phenyl]propyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(3-oxobutanoylamino)phenyl]propyl]carbamate
PubChem CID170835141
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(3-oxobutanoylamino)phenyl]propyl]carbamate
SMILESCC(=O)CC(=O)Nc1ccc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C28H28N2O6/c1-17(31)14-26(33)30-19-12-10-18(11-13-19)27(34)25(32)15-29-28(35)36-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,24-25,27,32,34H,14-16H2,1H3,(H,29,35)(H,30,33)
InChIKeyAMKXMDDVUUTJKT-UHFFFAOYSA-N
XLogP3.54
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(4-acetylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834099
9H-fluoren-9-ylmethyl N-[4-(4-acetamidophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887128
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(4-iodophenyl)propyl]carbamate
CID 170835442
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(4-methylsulfanylphenyl)propyl]carbamate
CID 170833717
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(methylaminomethyl)phenyl]propyl]carbamate
CID 170834215
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate
CID 170835144
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(2-hydroxyethyl)phenyl]propyl]carbamate
CID 170834115
9H-fluoren-9-ylmethyl N-[3-(3,4-diaminophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833851
9H-fluoren-9-ylmethyl N-[3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834495
9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate
CID 170493193
9H-fluoren-9-ylmethyl N-[3-(3,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833755
9H-fluoren-9-ylmethyl N-[3-[4-(1,3-dioxolan-2-yl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170834905

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(3-oxobutanoylamino)phenyl]propyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(3-oxobutanoylamino)phenyl]propyl]carbamate (CID 170835141) is 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(3-oxobutanoylamino)phenyl]propyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(3-oxobutanoylamino)phenyl]propyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(3-oxobutanoylamino)phenyl]propyl]carbamate is CC(=O)CC(=O)Nc1ccc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(3-oxobutanoylamino)phenyl]propyl]carbamate?
The InChIKey is AMKXMDDVUUTJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-17(31)14-26(33)30-19-12-10-18(11-13-19)27(34)25(32)15-29-28(35)36-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,24-25,27,32,34H,14-16H2,1H3,(H,29,35)(H,30,33).
What are the key properties of 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(3-oxobutanoylamino)phenyl]propyl]carbamate?
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(3-oxobutanoylamino)phenyl]propyl]carbamate has a molecular weight of 488.54 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(3-oxobutanoylamino)phenyl]propyl]carbamate is sourced from PubChem (CID 170835141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).