3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C28H27NO6 — CID 91976836

IUPAC3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC1(C)OCc2cc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)ccc2O1
InChIInChI=1S/C28H27NO6/c1-28(2)34-15-18-13-17(11-12-25(18)35-28)14-24(26(30)31)29-27(32)33-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-13,23-24H,14-16H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyDVEGPXAHQDWTBY-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.87
Rot. Bonds6

About 3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 91976836) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID91976836
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC1(C)OCc2cc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)ccc2O1
InChIInChI=1S/C28H27NO6/c1-28(2)34-15-18-13-17(11-12-25(18)35-28)14-24(26(30)31)29-27(32)33-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-13,23-24H,14-16H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyDVEGPXAHQDWTBY-UHFFFAOYSA-N
XLogP4.87
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic 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

methyl (2R)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 167416002
3-(2-ethoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 59620871
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 168536964
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 155905592
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-phenylphenyl)propanoic acid
CID 53386994
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid
CID 177277351
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
CID 15838972
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 91976836) is 3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CC1(C)OCc2cc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)ccc2O1.
What is the InChIKey of 3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is DVEGPXAHQDWTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6/c1-28(2)34-15-18-13-17(11-12-25(18)35-28)14-24(26(30)31)29-27(32)33-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-13,23-24H,14-16H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 473.53 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 91976836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).