(2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid

C13H23NO3 — CID 58938741

IUPAC(2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(CC(=O)NC1CCCCC1)C(=O)O
InChIInChI=1S/C13H23NO3/c1-9(2)11(13(16)17)8-12(15)14-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyDECCZMWOBXQYOU-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.18
Rot. Bonds5

About (2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid

(2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 58938741) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID58938741
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(CC(=O)NC1CCCCC1)C(=O)O
InChIInChI=1S/C13H23NO3/c1-9(2)11(13(16)17)8-12(15)14-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyDECCZMWOBXQYOU-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic 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

N-cyclohexyl-3-methylbutanamide;methane
CID 161464891
2-[4-(cyclohexylamino)-4-oxobutan-2-yl]hexanoic acid
CID 3125314
(2S)-2-[(2S)-4-(cyclohexylamino)-4-oxobutan-2-yl]hexanoic acid
CID 7008015
2-[[2-(cyclohexylamino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468322
4-amino-N-cyclohexyl-3-methylbutanamide
CID 81070976
(2R)-5-(cyclohexylamino)-2-methyl-5-oxopentanoic acid
CID 2200165
2-[2-(cycloheptylamino)-2-oxoethyl]pentanoic acid
CID 112516456
(2R)-2-[[2-(cyclohexylamino)-2-oxoethyl]amino]propanoic acid
CID 83194051
5-(cyclobutylamino)-3-methyl-5-oxopentanoic acid
CID 62965613
(3S)-3-amino-N-cyclobutylbutanamide
CID 94423965
N-cyclopropyl-3,4,4-trimethylpentanamide
CID 63820853
N-cycloheptyl-N'-cyclopentylpropanediamide
CID 108942189

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of (2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid (CID 58938741) is (2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for (2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for (2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(CC(=O)NC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is DECCZMWOBXQYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9(2)11(13(16)17)8-12(15)14-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of (2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid?
(2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 58938741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).