(4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate

C12H23NO2 — CID 61278229

IUPAC(4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate
SMILESCC1CCC(OC(=O)[C@@H](N)C(C)C)CC1
InChIInChI=1S/C12H23NO2/c1-8(2)11(13)12(14)15-10-6-4-9(3)5-7-10/h8-11H,4-7,13H2,1-3H3/t9?,10?,11-/m0/s1
InChIKeySRAWSIGDLXNAHP-ILDUYXDCSA-N
MW213.32 g/mol
LogP2.09
Rot. Bonds3

About (4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate

(4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate (PubChem CID 61278229) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate
PubChem CID61278229
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate
SMILESCC1CCC(OC(=O)[C@@H](N)C(C)C)CC1
InChIInChI=1S/C12H23NO2/c1-8(2)11(13)12(14)15-10-6-4-9(3)5-7-10/h8-11H,4-7,13H2,1-3H3/t9?,10?,11-/m0/s1
InChIKeySRAWSIGDLXNAHP-ILDUYXDCSA-N
XLogP2.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate?
The IUPAC name of (4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate (CID 61278229) is (4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for (4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for (4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate is CC1CCC(OC(=O)[C@@H](N)C(C)C)CC1.
What is the InChIKey of (4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate?
The InChIKey is SRAWSIGDLXNAHP-ILDUYXDCSA-N. The full InChI is InChI=1S/C12H23NO2/c1-8(2)11(13)12(14)15-10-6-4-9(3)5-7-10/h8-11H,4-7,13H2,1-3H3/t9?,10?,11-/m0/s1.
What are the key properties of (4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate?
(4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate has a molecular weight of 213.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 61278229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).