(3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate

C15H29NO2 — CID 113353136

IUPAC(3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate
SMILESCC1CC(OC(=O)[C@H](N)C(C)(C)C)CC(C)(C)C1
InChIInChI=1S/C15H29NO2/c1-10-7-11(9-15(5,6)8-10)18-13(17)12(16)14(2,3)4/h10-12H,7-9,16H2,1-6H3/t10?,11?,12-/m0/s1
InChIKeyCEQGCQNDDRYASJ-MCIGGMRASA-N
MW255.40 g/mol
LogP3.12
Rot. Bonds2

About (3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate

(3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate (PubChem CID 113353136) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate
PubChem CID113353136
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name(3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate
SMILESCC1CC(OC(=O)[C@H](N)C(C)(C)C)CC(C)(C)C1
InChIInChI=1S/C15H29NO2/c1-10-7-11(9-15(5,6)8-10)18-13(17)12(16)14(2,3)4/h10-12H,7-9,16H2,1-6H3/t10?,11?,12-/m0/s1
InChIKeyCEQGCQNDDRYASJ-MCIGGMRASA-N
XLogP3.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate
CID 76962172
(3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate
CID 61303672
(3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate
CID 107475315
(4S)-4-amino-5-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoic acid
CID 67883901
(3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79799049
(3,3,5-trimethylcyclohexyl) 4-aminobutanoate
CID 61304471
(3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid
CID 22845141
3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid
CID 19742993
(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate
CID 71616044
(3,3-dimethylcyclobutyl) (2S)-2-aminopropanoate
CID 134534910
(3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate
CID 3045118
(3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate
CID 61311039

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate (CID 113353136) is (3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate is CC1CC(OC(=O)[C@H](N)C(C)(C)C)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate?
The InChIKey is CEQGCQNDDRYASJ-MCIGGMRASA-N. The full InChI is InChI=1S/C15H29NO2/c1-10-7-11(9-15(5,6)8-10)18-13(17)12(16)14(2,3)4/h10-12H,7-9,16H2,1-6H3/t10?,11?,12-/m0/s1.
What are the key properties of (3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate?
(3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate has a molecular weight of 255.40 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 113353136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).