(1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate

C15H29NO2 — CID 67878024

IUPAC(1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate
SMILESCC(C)C1CCC(C)(OC(=O)[C@@H](N)C(C)C)CC1
InChIInChI=1S/C15H29NO2/c1-10(2)12-6-8-15(5,9-7-12)18-14(17)13(16)11(3)4/h10-13H,6-9,16H2,1-5H3/t12?,13-,15?/m0/s1
InChIKeyBSBJORKKMBRFFZ-OWYJLGKBSA-N
MW255.40 g/mol
LogP3.12
Rot. Bonds4

About (1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate

(1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate (PubChem CID 67878024) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is (1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name(1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate
PubChem CID67878024
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name(1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate
SMILESCC(C)C1CCC(C)(OC(=O)[C@@H](N)C(C)C)CC1
InChIInChI=1S/C15H29NO2/c1-10(2)12-6-8-15(5,9-7-12)18-14(17)13(16)11(3)4/h10-13H,6-9,16H2,1-5H3/t12?,13-,15?/m0/s1
InChIKeyBSBJORKKMBRFFZ-OWYJLGKBSA-N
XLogP3.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate
CID 154133778
(1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
CID 69329471
2-hydroxyethyl (1-methyl-4-propan-2-ylcyclohexyl) carbonate
CID 138488184
(1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate
CID 86647225
(1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 20979558
(1-methyl-4-propan-2-ylcyclohexyl) hexanoate
CID 175603436
(1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate
CID 158287859
(1-methyl-5-propan-2-ylcyclononyl) acetate
CID 90798249
bis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate
CID 141067739
methyl 2-(1-hydroxy-4-propan-2-ylcyclohexyl)-3-methylbutanoate
CID 55106440
[(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 174702395
1-(1-methyl-4-propan-2-ylcyclohexyl)ethyl acetate
CID 101298084

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate?
The IUPAC name of (1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate (CID 67878024) is (1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for (1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for (1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate is CC(C)C1CCC(C)(OC(=O)[C@@H](N)C(C)C)CC1.
What is the InChIKey of (1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate?
The InChIKey is BSBJORKKMBRFFZ-OWYJLGKBSA-N. The full InChI is InChI=1S/C15H29NO2/c1-10(2)12-6-8-15(5,9-7-12)18-14(17)13(16)11(3)4/h10-13H,6-9,16H2,1-5H3/t12?,13-,15?/m0/s1.
What are the key properties of (1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate?
(1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate has a molecular weight of 255.40 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 67878024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).