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

C25H21Cl2NO6 — CID 170882294

IUPAC3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCOc1cc(Cl)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(Cl)c1O
InChIInChI=1S/C25H21Cl2NO6/c1-33-21-11-19(26)17(22(27)23(21)29)10-20(24(30)31)28-25(32)34-12-18-15-8-4-2-6-13(15)14-7-3-5-9-16(14)18/h2-9,11,18,20,29H,10,12H2,1H3,(H,28,32)(H,30,31)
InChIKeyYSJKMAGIXDRGQU-UHFFFAOYSA-N
MW502.35 g/mol
LogP5.24
Rot. Bonds7

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

3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882294) has the molecular formula C25H21Cl2NO6 and a molecular weight of 502.35 g/mol. Its IUPAC name is 3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882294
Molecular FormulaC25H21Cl2NO6
Molecular Weight502.35 g/mol
Exact Mass501.07
IUPAC Name3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCOc1cc(Cl)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(Cl)c1O
InChIInChI=1S/C25H21Cl2NO6/c1-33-21-11-19(26)17(22(27)23(21)29)10-20(24(30)31)28-25(32)34-12-18-15-8-4-2-6-13(15)14-7-3-5-9-16(14)18/h2-9,11,18,20,29H,10,12H2,1H3,(H,28,32)(H,30,31)
InChIKeyYSJKMAGIXDRGQU-UHFFFAOYSA-N
XLogP5.24
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.35
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882305
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid
CID 170882954
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 129366768
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
(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
3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881834
3-anthracen-9-yl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 4225821
3-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666314

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882294) is 3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is COc1cc(Cl)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(Cl)c1O.
What is the InChIKey of 3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is YSJKMAGIXDRGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO6/c1-33-21-11-19(26)17(22(27)23(21)29)10-20(24(30)31)28-25(32)34-12-18-15-8-4-2-6-13(15)14-7-3-5-9-16(14)18/h2-9,11,18,20,29H,10,12H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 502.35 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).