(2-cyclohexyl-2-ethoxy-2-phenylacetyl) (2R)-2-amino-3-methylbutanoate

C21H31NO4 — CID 170322469

IUPAC(2-cyclohexyl-2-ethoxy-2-phenylacetyl) (2R)-2-amino-3-methylbutanoate
SMILESCCOC(C(=O)OC(=O)[C@H](N)C(C)C)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C21H31NO4/c1-4-25-21(16-11-7-5-8-12-16,17-13-9-6-10-14-17)20(24)26-19(23)18(22)15(2)3/h5,7-8,11-12,15,17-18H,4,6,9-10,13-14,22H2,1-3H3/t18-,21?/m1/s1
InChIKeyDCNKGQYTFBYUOL-ITUIMRKVSA-N
MW361.48 g/mol
LogP3.55
Rot. Bonds7

About (2-cyclohexyl-2-ethoxy-2-phenylacetyl) (2R)-2-amino-3-methylbutanoate

(2-cyclohexyl-2-ethoxy-2-phenylacetyl) (2R)-2-amino-3-methylbutanoate (PubChem CID 170322469) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is (2-cyclohexyl-2-ethoxy-2-phenylacetyl) (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name(2-cyclohexyl-2-ethoxy-2-phenylacetyl) (2R)-2-amino-3-methylbutanoate
PubChem CID170322469
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name(2-cyclohexyl-2-ethoxy-2-phenylacetyl) (2R)-2-amino-3-methylbutanoate
SMILESCCOC(C(=O)OC(=O)[C@H](N)C(C)C)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C21H31NO4/c1-4-25-21(16-11-7-5-8-12-16,17-13-9-6-10-14-17)20(24)26-19(23)18(22)15(2)3/h5,7-8,11-12,15,17-18H,4,6,9-10,13-14,22H2,1-3H3/t18-,21?/m1/s1
InChIKeyDCNKGQYTFBYUOL-ITUIMRKVSA-N
XLogP3.55
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2-cyclohexyl-2-ethoxy-2-phenylacetyl) (2R)-2-amino-3-methylbutanoate 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

ethyl 3-cyclohexyl-3-hydroxy-3-phenylpropanoate
CID 12565684
ethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate
CID 174492804
ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate
CID 22718294
2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 10515617
ethyl 2-(2-benzoylhydrazinyl)-2-cyclohexylpropanoate
CID 142705382
diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate
CID 135021532
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589
2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092
1-(2-cycloheptyloxy-2-oxo-1,1-diphenylethoxy)propyl (2S)-2-aminopropanoate
CID 177226566
ethyl 2-(cyclopentylamino)-2-phenylpropanoate
CID 54893875
2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate
CID 23516255
methyl 3-amino-2-cyclobutyl-2-phenylpropanoate
CID 106489211

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-2-ethoxy-2-phenylacetyl) (2R)-2-amino-3-methylbutanoate?
The IUPAC name of (2-cyclohexyl-2-ethoxy-2-phenylacetyl) (2R)-2-amino-3-methylbutanoate (CID 170322469) is (2-cyclohexyl-2-ethoxy-2-phenylacetyl) (2R)-2-amino-3-methylbutanoate.
What is the SMILES notation for (2-cyclohexyl-2-ethoxy-2-phenylacetyl) (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for (2-cyclohexyl-2-ethoxy-2-phenylacetyl) (2R)-2-amino-3-methylbutanoate is CCOC(C(=O)OC(=O)[C@H](N)C(C)C)(c1ccccc1)C1CCCCC1.
What is the InChIKey of (2-cyclohexyl-2-ethoxy-2-phenylacetyl) (2R)-2-amino-3-methylbutanoate?
The InChIKey is DCNKGQYTFBYUOL-ITUIMRKVSA-N. The full InChI is InChI=1S/C21H31NO4/c1-4-25-21(16-11-7-5-8-12-16,17-13-9-6-10-14-17)20(24)26-19(23)18(22)15(2)3/h5,7-8,11-12,15,17-18H,4,6,9-10,13-14,22H2,1-3H3/t18-,21?/m1/s1.
What are the key properties of (2-cyclohexyl-2-ethoxy-2-phenylacetyl) (2R)-2-amino-3-methylbutanoate?
(2-cyclohexyl-2-ethoxy-2-phenylacetyl) (2R)-2-amino-3-methylbutanoate has a molecular weight of 361.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-2-ethoxy-2-phenylacetyl) (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 170322469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).