(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid

C11H17F2NO3 — CID 138628354

IUPAC(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid
SMILESCC(=O)N[C@@H](CC1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C11H17F2NO3/c1-7(15)14-9(10(16)17)6-8-2-4-11(12,13)5-3-8/h8-9H,2-6H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyPJMDSOHQNUVOOO-VIFPVBQESA-N
MW249.26 g/mol
LogP1.79
Rot. Bonds4

About (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid

(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid (PubChem CID 138628354) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid
PubChem CID138628354
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Name(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid
SMILESCC(=O)N[C@@H](CC1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C11H17F2NO3/c1-7(15)14-9(10(16)17)6-8-2-4-11(12,13)5-3-8/h8-9H,2-6H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyPJMDSOHQNUVOOO-VIFPVBQESA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Stearoyl Leucine
CID 203427
Palmitoyl Isoleucine
CID 14993927
2-(Cyclohexylformamido)-3-methylbutanoic acid
CID 2958090
2-[(4-Hexylcyclohexyl)formamido]-3-methylbutanoic acid
CID 15987950
N-Palmitoyl leucine
CID 14993928
N-Cyclohexanoylleucine
CID 129440
N-(cyclohexylcarbonyl)-D-alanine
CID 1538555
(4-Methylcyclohexane-1-carbonyl)-L-leucine
CID 7023893
(Cyclohexanecarbonyl)-L-leucine
CID 9992929
(R)-2-((S)-Hexadecanoylamino)-4-methyl-pentanoic acid
CID 10067704
(2S)-4-methyl-2-[(2-methylcyclohexanecarbonyl)amino]pentanoic acid
CID 10538955
(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid
CID 10539933

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid (CID 138628354) is (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid is CC(=O)N[C@@H](CC1CCC(F)(F)CC1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid?
The InChIKey is PJMDSOHQNUVOOO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17F2NO3/c1-7(15)14-9(10(16)17)6-8-2-4-11(12,13)5-3-8/h8-9H,2-6H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid?
(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid has a molecular weight of 249.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid is sourced from PubChem (CID 138628354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).