3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid

C27H27NO6 — CID 171703060

IUPAC3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(OC)c1
InChIInChI=1S/C27H27NO6/c1-27(25(29)30,15-17-12-13-18(32-2)14-24(17)33-3)28-26(31)34-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-14,23H,15-16H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyNTUSOWKEZIHTFY-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.63
Rot. Bonds8

About 3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid

3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid (PubChem CID 171703060) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
PubChem CID171703060
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(OC)c1
InChIInChI=1S/C27H27NO6/c1-27(25(29)30,15-17-12-13-18(32-2)14-24(17)33-3)28-26(31)34-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-14,23H,15-16H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyNTUSOWKEZIHTFY-UHFFFAOYSA-N
XLogP4.63
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic 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

9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 57188934
3-(2,4-difluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 171703048
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 163335635
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
(2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 67334763
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 171703044
3-[4-[(2-chlorophenyl)-diphenylmethoxy]-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 151699842
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
CID 51885237
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid
CID 91128209
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
CID 170882373
(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 154724956

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid (CID 171703060) is 3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid is COc1ccc(CC(C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid?
The InChIKey is NTUSOWKEZIHTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-27(25(29)30,15-17-12-13-18(32-2)14-24(17)33-3)28-26(31)34-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-14,23H,15-16H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of 3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid?
3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid has a molecular weight of 461.51 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid is sourced from PubChem (CID 171703060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).