3-amino-3-(2,4-dimethoxyphenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-phenoxybutanoic acid

C32H29NO7 — CID 154349552

IUPAC3-amino-3-(2,4-dimethoxyphenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-phenoxybutanoic acid
SMILESCOc1ccc(C(N)(C(=O)OCC2c3ccccc3-c3ccccc32)C(Oc2ccccc2)C(=O)O)c(OC)c1
InChIInChI=1S/C32H29NO7/c1-37-21-16-17-27(28(18-21)38-2)32(33,29(30(34)35)40-20-10-4-3-5-11-20)31(36)39-19-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26/h3-18,26,29H,19,33H2,1-2H3,(H,34,35)
InChIKeyXKEDYUFSEVICRY-UHFFFAOYSA-N
MW539.58 g/mol
LogP4.75
Rot. Bonds10

About 3-amino-3-(2,4-dimethoxyphenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-phenoxybutanoic acid

3-amino-3-(2,4-dimethoxyphenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-phenoxybutanoic acid (PubChem CID 154349552) has the molecular formula C32H29NO7 and a molecular weight of 539.58 g/mol. Its IUPAC name is 3-amino-3-(2,4-dimethoxyphenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-phenoxybutanoic acid.

Molecular Properties

Compound Name3-amino-3-(2,4-dimethoxyphenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-phenoxybutanoic acid
PubChem CID154349552
Molecular FormulaC32H29NO7
Molecular Weight539.58 g/mol
Exact Mass539.19
IUPAC Name3-amino-3-(2,4-dimethoxyphenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-phenoxybutanoic acid
SMILESCOc1ccc(C(N)(C(=O)OCC2c3ccccc3-c3ccccc32)C(Oc2ccccc2)C(=O)O)c(OC)c1
InChIInChI=1S/C32H29NO7/c1-37-21-16-17-27(28(18-21)38-2)32(33,29(30(34)35)40-20-10-4-3-5-11-20)31(36)39-19-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26/h3-18,26,29H,19,33H2,1-2H3,(H,34,35)
InChIKeyXKEDYUFSEVICRY-UHFFFAOYSA-N
XLogP4.75
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-amino-3-(2,4-dimethoxyphenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-phenoxybutanoic acid with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-phenylacetate
CID 141038963
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 57188934
(2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57363693
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 171703060
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
CID 170882373
(2S,3S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methoxybutanoic acid
CID 56923842
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid
CID 7023343
2,2-diamino-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 69036626
(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 91810266
9H-fluoren-9-ylmethyl (2S)-2-amino-2-(hydroxymethyl)-3-methylbutanoate
CID 175476365

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2,4-dimethoxyphenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-phenoxybutanoic acid?
The IUPAC name of 3-amino-3-(2,4-dimethoxyphenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-phenoxybutanoic acid (CID 154349552) is 3-amino-3-(2,4-dimethoxyphenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-phenoxybutanoic acid.
What is the SMILES notation for 3-amino-3-(2,4-dimethoxyphenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-phenoxybutanoic acid?
The canonical SMILES for 3-amino-3-(2,4-dimethoxyphenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-phenoxybutanoic acid is COc1ccc(C(N)(C(=O)OCC2c3ccccc3-c3ccccc32)C(Oc2ccccc2)C(=O)O)c(OC)c1.
What is the InChIKey of 3-amino-3-(2,4-dimethoxyphenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-phenoxybutanoic acid?
The InChIKey is XKEDYUFSEVICRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO7/c1-37-21-16-17-27(28(18-21)38-2)32(33,29(30(34)35)40-20-10-4-3-5-11-20)31(36)39-19-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26/h3-18,26,29H,19,33H2,1-2H3,(H,34,35).
What are the key properties of 3-amino-3-(2,4-dimethoxyphenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-phenoxybutanoic acid?
3-amino-3-(2,4-dimethoxyphenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-phenoxybutanoic acid has a molecular weight of 539.58 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2,4-dimethoxyphenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-phenoxybutanoic acid is sourced from PubChem (CID 154349552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).