[4-(methylsulfanylamino)cyclohexyl] 2-amino-3-methylbutanoate

C12H24N2O2S — CID 123378430

IUPAC[4-(methylsulfanylamino)cyclohexyl] 2-amino-3-methylbutanoate
SMILESCSNC1CCC(OC(=O)C(N)C(C)C)CC1
InChIInChI=1S/C12H24N2O2S/c1-8(2)11(13)12(15)16-10-6-4-9(5-7-10)14-17-3/h8-11,14H,4-7,13H2,1-3H3
InChIKeyGOJMEAYWLCJFJA-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.69
Rot. Bonds5

About [4-(methylsulfanylamino)cyclohexyl] 2-amino-3-methylbutanoate

[4-(methylsulfanylamino)cyclohexyl] 2-amino-3-methylbutanoate (PubChem CID 123378430) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is [4-(methylsulfanylamino)cyclohexyl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[4-(methylsulfanylamino)cyclohexyl] 2-amino-3-methylbutanoate
PubChem CID123378430
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name[4-(methylsulfanylamino)cyclohexyl] 2-amino-3-methylbutanoate
SMILESCSNC1CCC(OC(=O)C(N)C(C)C)CC1
InChIInChI=1S/C12H24N2O2S/c1-8(2)11(13)12(15)16-10-6-4-9(5-7-10)14-17-3/h8-11,14H,4-7,13H2,1-3H3
InChIKeyGOJMEAYWLCJFJA-UHFFFAOYSA-N
XLogP1.69
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(methylsulfanylamino)cyclohexyl] 2-amino-3-methylbutanoate?
The IUPAC name of [4-(methylsulfanylamino)cyclohexyl] 2-amino-3-methylbutanoate (CID 123378430) is [4-(methylsulfanylamino)cyclohexyl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [4-(methylsulfanylamino)cyclohexyl] 2-amino-3-methylbutanoate?
The canonical SMILES for [4-(methylsulfanylamino)cyclohexyl] 2-amino-3-methylbutanoate is CSNC1CCC(OC(=O)C(N)C(C)C)CC1.
What is the InChIKey of [4-(methylsulfanylamino)cyclohexyl] 2-amino-3-methylbutanoate?
The InChIKey is GOJMEAYWLCJFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-8(2)11(13)12(15)16-10-6-4-9(5-7-10)14-17-3/h8-11,14H,4-7,13H2,1-3H3.
What are the key properties of [4-(methylsulfanylamino)cyclohexyl] 2-amino-3-methylbutanoate?
[4-(methylsulfanylamino)cyclohexyl] 2-amino-3-methylbutanoate has a molecular weight of 260.40 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylsulfanylamino)cyclohexyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 123378430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).