3-[[(2S)-2-cyclohexyl-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-5-fluoro-4-oxopentanoic acid

C23H31FN2O6 — CID 58616934

IUPAC3-[[(2S)-2-cyclohexyl-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCOc1ccc(C)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CF)C1CCCCC1
InChIInChI=1S/C23H31FN2O6/c1-14-8-9-19(32-2)16(10-14)11-20(28)26-22(15-6-4-3-5-7-15)23(31)25-17(12-21(29)30)18(27)13-24/h8-10,15,17,22H,3-7,11-13H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)/t17?,22-/m0/s1
InChIKeyPJDIQHPIFQRDHL-UGNFMNBCSA-N
MW450.51 g/mol
LogP2.11
Rot. Bonds11

About 3-[[(2S)-2-cyclohexyl-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[(2S)-2-cyclohexyl-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 58616934) has the molecular formula C23H31FN2O6 and a molecular weight of 450.51 g/mol. Its IUPAC name is 3-[[(2S)-2-cyclohexyl-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-cyclohexyl-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID58616934
Molecular FormulaC23H31FN2O6
Molecular Weight450.51 g/mol
Exact Mass450.22
IUPAC Name3-[[(2S)-2-cyclohexyl-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCOc1ccc(C)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CF)C1CCCCC1
InChIInChI=1S/C23H31FN2O6/c1-14-8-9-19(32-2)16(10-14)11-20(28)26-22(15-6-4-3-5-7-15)23(31)25-17(12-21(29)30)18(27)13-24/h8-10,15,17,22H,3-7,11-13H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)/t17?,22-/m0/s1
InChIKeyPJDIQHPIFQRDHL-UGNFMNBCSA-N
XLogP2.11
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-cyclohexyl-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-2-cyclohexyl-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-5-fluoro-4-oxopentanoic acid (CID 58616934) is 3-[[(2S)-2-cyclohexyl-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-2-cyclohexyl-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-2-cyclohexyl-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-5-fluoro-4-oxopentanoic acid is COc1ccc(C)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CF)C1CCCCC1.
What is the InChIKey of 3-[[(2S)-2-cyclohexyl-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is PJDIQHPIFQRDHL-UGNFMNBCSA-N. The full InChI is InChI=1S/C23H31FN2O6/c1-14-8-9-19(32-2)16(10-14)11-20(28)26-22(15-6-4-3-5-7-15)23(31)25-17(12-21(29)30)18(27)13-24/h8-10,15,17,22H,3-7,11-13H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)/t17?,22-/m0/s1.
What are the key properties of 3-[[(2S)-2-cyclohexyl-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[(2S)-2-cyclohexyl-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 450.51 g/mol, XLogP of 2.11, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-cyclohexyl-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 58616934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).