(3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate

C14H27NO2 — CID 64731831

IUPAC(3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OC1CC(C)CC(C)C1
InChIInChI=1S/C14H27NO2/c1-5-11(4)13(15)14(16)17-12-7-9(2)6-10(3)8-12/h9-13H,5-8,15H2,1-4H3/t9?,10?,11-,12?,13-/m0/s1
InChIKeyZWYSNVDHRDKYHJ-PQZGQSDKSA-N
MW241.37 g/mol
LogP2.73
Rot. Bonds4

About (3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate

(3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 64731831) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate
PubChem CID64731831
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name(3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OC1CC(C)CC(C)C1
InChIInChI=1S/C14H27NO2/c1-5-11(4)13(15)14(16)17-12-7-9(2)6-10(3)8-12/h9-13H,5-8,15H2,1-4H3/t9?,10?,11-,12?,13-/m0/s1
InChIKeyZWYSNVDHRDKYHJ-PQZGQSDKSA-N
XLogP2.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate?
The IUPAC name of (3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate (CID 64731831) is (3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for (3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate?
The canonical SMILES for (3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate is CC[C@H](C)[C@H](N)C(=O)OC1CC(C)CC(C)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate?
The InChIKey is ZWYSNVDHRDKYHJ-PQZGQSDKSA-N. The full InChI is InChI=1S/C14H27NO2/c1-5-11(4)13(15)14(16)17-12-7-9(2)6-10(3)8-12/h9-13H,5-8,15H2,1-4H3/t9?,10?,11-,12?,13-/m0/s1.
What are the key properties of (3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate?
(3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 241.37 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 64731831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).