(3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate

C12H23NO3 — CID 61303672

IUPAC(3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate
SMILESCC1CC(OC(=O)[C@@H](N)CO)CC(C)(C)C1
InChIInChI=1S/C12H23NO3/c1-8-4-9(6-12(2,3)5-8)16-11(15)10(13)7-14/h8-10,14H,4-7,13H2,1-3H3/t8?,9?,10-/m0/s1
InChIKeyOUOAWJIDVFQAHQ-RTBKNWGFSA-N
MW229.32 g/mol
LogP1.06
Rot. Bonds3

About (3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate

(3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate (PubChem CID 61303672) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate
PubChem CID61303672
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate
SMILESCC1CC(OC(=O)[C@@H](N)CO)CC(C)(C)C1
InChIInChI=1S/C12H23NO3/c1-8-4-9(6-12(2,3)5-8)16-11(15)10(13)7-14/h8-10,14H,4-7,13H2,1-3H3/t8?,9?,10-/m0/s1
InChIKeyOUOAWJIDVFQAHQ-RTBKNWGFSA-N
XLogP1.06
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-amino-5-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoic acid
CID 67883901
[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate
CID 76962172
(3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate
CID 113353136
(3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate
CID 107475315
3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol
CID 64899608
(3-methylcyclohexyl) (2R)-2-amino-3-hydroxypropanoate
CID 80751175
(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-aminobutanoate
CID 61304471
(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate
CID 71616044
(3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79799049
cyclopentyl 2-amino-3-hydroxypropanoate
CID 61279213

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate (CID 61303672) is (3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate is CC1CC(OC(=O)[C@@H](N)CO)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate?
The InChIKey is OUOAWJIDVFQAHQ-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H23NO3/c1-8-4-9(6-12(2,3)5-8)16-11(15)10(13)7-14/h8-10,14H,4-7,13H2,1-3H3/t8?,9?,10-/m0/s1.
What are the key properties of (3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate?
(3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate has a molecular weight of 229.32 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate is sourced from PubChem (CID 61303672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).