3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

C24H24ClFN2O5 — CID 10116368

IUPAC3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)[C@H](CC(=O)n1c2ccccc2c2ccc(Cl)cc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C24H24ClFN2O5/c1-13(2)17(24(33)27-18(11-23(31)32)21(29)12-26)10-22(30)28-19-6-4-3-5-15(19)16-8-7-14(25)9-20(16)28/h3-9,13,17-18H,10-12H2,1-2H3,(H,27,33)(H,31,32)/t17-,18?/m0/s1
InChIKeyXAWSCCAFIRNMQN-ZENAZSQFSA-N
MW474.92 g/mol
LogP4.25
Rot. Bonds9

About 3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 10116368) has the molecular formula C24H24ClFN2O5 and a molecular weight of 474.92 g/mol. Its IUPAC name is 3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID10116368
Molecular FormulaC24H24ClFN2O5
Molecular Weight474.92 g/mol
Exact Mass474.14
IUPAC Name3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)[C@H](CC(=O)n1c2ccccc2c2ccc(Cl)cc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C24H24ClFN2O5/c1-13(2)17(24(33)27-18(11-23(31)32)21(29)12-26)10-22(30)28-19-6-4-3-5-15(19)16-8-7-14(25)9-20(16)28/h3-9,13,17-18H,10-12H2,1-2H3,(H,27,33)(H,31,32)/t17-,18?/m0/s1
InChIKeyXAWSCCAFIRNMQN-ZENAZSQFSA-N
XLogP4.25
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (CID 10116368) is 3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is CC(C)[C@H](CC(=O)n1c2ccccc2c2ccc(Cl)cc21)C(=O)NC(CC(=O)O)C(=O)CF.
What is the InChIKey of 3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is XAWSCCAFIRNMQN-ZENAZSQFSA-N. The full InChI is InChI=1S/C24H24ClFN2O5/c1-13(2)17(24(33)27-18(11-23(31)32)21(29)12-26)10-22(30)28-19-6-4-3-5-15(19)16-8-7-14(25)9-20(16)28/h3-9,13,17-18H,10-12H2,1-2H3,(H,27,33)(H,31,32)/t17-,18?/m0/s1.
What are the key properties of 3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 474.92 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 10116368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).