(3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate

C18H27NO2 — CID 104983557

IUPAC(3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate
SMILESCC1CCC(OC(=O)[C@@H](N)CCc2ccccc2)CC1C
InChIInChI=1S/C18H27NO2/c1-13-8-10-16(12-14(13)2)21-18(20)17(19)11-9-15-6-4-3-5-7-15/h3-7,13-14,16-17H,8-12,19H2,1-2H3/t13?,14?,16?,17-/m0/s1
InChIKeyZDZZQKPPJKZKIQ-DRRRZMAASA-N
MW289.42 g/mol
LogP3.31
Rot. Bonds5

About (3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate

(3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate (PubChem CID 104983557) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate
PubChem CID104983557
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate
SMILESCC1CCC(OC(=O)[C@@H](N)CCc2ccccc2)CC1C
InChIInChI=1S/C18H27NO2/c1-13-8-10-16(12-14(13)2)21-18(20)17(19)11-9-15-6-4-3-5-7-15/h3-7,13-14,16-17H,8-12,19H2,1-2H3/t13?,14?,16?,17-/m0/s1
InChIKeyZDZZQKPPJKZKIQ-DRRRZMAASA-N
XLogP3.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate
CID 104983525
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
(2R)-2-amino-N-(3,4-dimethylcyclohexyl)-3-phenylpropanamide
CID 64741348
(3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate
CID 81317995
(2S)-2-amino-N-(4-methylcyclohexyl)-4-phenylbutanamide
CID 104983814
(3,4-dimethylcyclohexyl) 2-(2-aminophenyl)acetate
CID 64746109
(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate
CID 64745122
(2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one
CID 104984918
(2S)-2-amino-1-(4-methoxypiperidin-1-yl)-4-phenylbutan-1-one
CID 104983889
cyclobutyl (2R)-2-amino-3-phenylpropanoate
CID 104902268
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate?
The IUPAC name of (3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate (CID 104983557) is (3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate?
The canonical SMILES for (3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate is CC1CCC(OC(=O)[C@@H](N)CCc2ccccc2)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate?
The InChIKey is ZDZZQKPPJKZKIQ-DRRRZMAASA-N. The full InChI is InChI=1S/C18H27NO2/c1-13-8-10-16(12-14(13)2)21-18(20)17(19)11-9-15-6-4-3-5-7-15/h3-7,13-14,16-17H,8-12,19H2,1-2H3/t13?,14?,16?,17-/m0/s1.
What are the key properties of (3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate?
(3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate has a molecular weight of 289.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate is sourced from PubChem (CID 104983557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).