2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioic acid

C25H23NO4 — CID 175564085

IUPAC2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioic acid
SMILESCC(C)(C(=O)O)C(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H23NO4/c1-24(2,23(29)30)21(22(27)28)26-25(16-10-4-3-5-11-16)19-14-8-6-12-17(19)18-13-7-9-15-20(18)25/h3-15,21,26H,1-2H3,(H,27,28)(H,29,30)
InChIKeyCBIUOCDIJAMCSY-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.11
Rot. Bonds6

About 2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioic acid

2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioic acid (PubChem CID 175564085) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioic acid
PubChem CID175564085
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioic acid
SMILESCC(C)(C(=O)O)C(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H23NO4/c1-24(2,23(29)30)21(22(27)28)26-25(16-10-4-3-5-11-16)19-14-8-6-12-17(19)18-13-7-9-15-20(18)25/h3-15,21,26H,1-2H3,(H,27,28)(H,29,30)
InChIKeyCBIUOCDIJAMCSY-UHFFFAOYSA-N
XLogP4.11
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioic acid?
The IUPAC name of 2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioic acid (CID 175564085) is 2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioic acid?
The canonical SMILES for 2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioic acid is CC(C)(C(=O)O)C(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioic acid?
The InChIKey is CBIUOCDIJAMCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-24(2,23(29)30)21(22(27)28)26-25(16-10-4-3-5-11-16)19-14-8-6-12-17(19)18-13-7-9-15-20(18)25/h3-15,21,26H,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioic acid?
2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioic acid has a molecular weight of 401.46 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioic acid is sourced from PubChem (CID 175564085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).