3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C26H23Cl2NO6 — CID 170882305

IUPAC3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCOc1cc(Cl)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(Cl)c1OC
InChIInChI=1S/C26H23Cl2NO6/c1-33-22-12-20(27)18(23(28)24(22)34-2)11-21(25(30)31)29-26(32)35-13-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h3-10,12,19,21H,11,13H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyAIBHCOYMLFBMQC-UHFFFAOYSA-N
MW516.38 g/mol
LogP5.55
Rot. Bonds8

About 3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882305) has the molecular formula C26H23Cl2NO6 and a molecular weight of 516.38 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882305
Molecular FormulaC26H23Cl2NO6
Molecular Weight516.38 g/mol
Exact Mass515.09
IUPAC Name3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCOc1cc(Cl)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(Cl)c1OC
InChIInChI=1S/C26H23Cl2NO6/c1-33-22-12-20(27)18(23(28)24(22)34-2)11-21(25(30)31)29-26(32)35-13-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h3-10,12,19,21H,11,13H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyAIBHCOYMLFBMQC-UHFFFAOYSA-N
XLogP5.55
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.38
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2,6-dichloro-3,4-dimethoxyphenyl)-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

3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882294
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid
CID 170882954
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
3-(2-chloro-5,6,7-trimethoxyquinolin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882520
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
3-anthracen-9-yl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 4225821
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
(2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 172894275
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 129366768
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010
3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881834

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882305) is 3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is COc1cc(Cl)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(Cl)c1OC.
What is the InChIKey of 3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is AIBHCOYMLFBMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2NO6/c1-33-22-12-20(27)18(23(28)24(22)34-2)11-21(25(30)31)29-26(32)35-13-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h3-10,12,19,21H,11,13H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 516.38 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).