4-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

C25H19Cl2NO5 — CID 103819708

IUPAC4-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESO=C(NC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H19Cl2NO5/c26-20-10-9-14(11-21(20)27)23(29)12-22(24(30)31)28-25(32)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,28,32)(H,30,31)
InChIKeyGDKWDFDJNZAMCK-UHFFFAOYSA-N
MW484.34 g/mol
LogP5.56
Rot. Bonds7

About 4-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

4-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 103819708) has the molecular formula C25H19Cl2NO5 and a molecular weight of 484.34 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
PubChem CID103819708
Molecular FormulaC25H19Cl2NO5
Molecular Weight484.34 g/mol
Exact Mass483.06
IUPAC Name4-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESO=C(NC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H19Cl2NO5/c26-20-10-9-14(11-21(20)27)23(29)12-22(24(30)31)28-25(32)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,28,32)(H,30,31)
InChIKeyGDKWDFDJNZAMCK-UHFFFAOYSA-N
XLogP5.56
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.34
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 53397922
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxy-4-oxopentanoic acid
CID 107507017
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methoxy-4,6-dioxohexanoic acid
CID 143400713
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethyl-4-oxohexanoic acid
CID 103819746
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (CID 103819708) is 4-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is O=C(NC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The InChIKey is GDKWDFDJNZAMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2NO5/c26-20-10-9-14(11-21(20)27)23(29)12-22(24(30)31)28-25(32)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,28,32)(H,30,31).
What are the key properties of 4-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
4-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 484.34 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 103819708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).