(3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid

C19H25FN2O4 — CID 99773752

IUPAC(3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(F)c(NC(=O)[C@@](C)(CC(=O)O)C2CCCCC2)c1
InChIInChI=1S/C19H25FN2O4/c1-12(23)21-14-8-9-15(20)16(10-14)22-18(26)19(2,11-17(24)25)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,21,23)(H,22,26)(H,24,25)/t19-/m0/s1
InChIKeyPYAIRVFUCFYMDD-IBGZPJMESA-N
MW364.42 g/mol
LogP3.78
Rot. Bonds6

About (3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid

(3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid (PubChem CID 99773752) has the molecular formula C19H25FN2O4 and a molecular weight of 364.42 g/mol. Its IUPAC name is (3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
PubChem CID99773752
Molecular FormulaC19H25FN2O4
Molecular Weight364.42 g/mol
Exact Mass364.18
IUPAC Name(3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(F)c(NC(=O)[C@@](C)(CC(=O)O)C2CCCCC2)c1
InChIInChI=1S/C19H25FN2O4/c1-12(23)21-14-8-9-15(20)16(10-14)22-18(26)19(2,11-17(24)25)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,21,23)(H,22,26)(H,24,25)/t19-/m0/s1
InChIKeyPYAIRVFUCFYMDD-IBGZPJMESA-N
XLogP3.78
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid (CID 99773752) is (3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid is CC(=O)Nc1ccc(F)c(NC(=O)[C@@](C)(CC(=O)O)C2CCCCC2)c1.
What is the InChIKey of (3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid?
The InChIKey is PYAIRVFUCFYMDD-IBGZPJMESA-N. The full InChI is InChI=1S/C19H25FN2O4/c1-12(23)21-14-8-9-15(20)16(10-14)22-18(26)19(2,11-17(24)25)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,21,23)(H,22,26)(H,24,25)/t19-/m0/s1.
What are the key properties of (3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid?
(3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid has a molecular weight of 364.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 99773752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).