butyl 3,4-diamino-2-cyclohexyl-3-methylsulfinyl-4-oxobutanoate

C15H28N2O4S — CID 162128765

IUPACbutyl 3,4-diamino-2-cyclohexyl-3-methylsulfinyl-4-oxobutanoate
SMILESCCCCOC(=O)C(C1CCCCC1)C(N)(C(N)=O)S(C)=O
InChIInChI=1S/C15H28N2O4S/c1-3-4-10-21-13(18)12(11-8-6-5-7-9-11)15(17,14(16)19)22(2)20/h11-12H,3-10,17H2,1-2H3,(H2,16,19)
InChIKeyZIJTZNAHSYFFID-UHFFFAOYSA-N
MW332.47 g/mol
LogP1.04
Rot. Bonds8

About butyl 3,4-diamino-2-cyclohexyl-3-methylsulfinyl-4-oxobutanoate

butyl 3,4-diamino-2-cyclohexyl-3-methylsulfinyl-4-oxobutanoate (PubChem CID 162128765) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is butyl 3,4-diamino-2-cyclohexyl-3-methylsulfinyl-4-oxobutanoate.

Molecular Properties

Compound Namebutyl 3,4-diamino-2-cyclohexyl-3-methylsulfinyl-4-oxobutanoate
PubChem CID162128765
Molecular FormulaC15H28N2O4S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC Namebutyl 3,4-diamino-2-cyclohexyl-3-methylsulfinyl-4-oxobutanoate
SMILESCCCCOC(=O)C(C1CCCCC1)C(N)(C(N)=O)S(C)=O
InChIInChI=1S/C15H28N2O4S/c1-3-4-10-21-13(18)12(11-8-6-5-7-9-11)15(17,14(16)19)22(2)20/h11-12H,3-10,17H2,1-2H3,(H2,16,19)
InChIKeyZIJTZNAHSYFFID-UHFFFAOYSA-N
XLogP1.04
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl (2R)-2-cyclopentyl-2-hydroxyacetate
CID 177105637
1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate
CID 174872844
butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 162038245
octyl 2-amino-2-cyclohexylacetate
CID 63539863
hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161319035
6-cyclohexyldecyl carbamate
CID 70556984
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
propyl 2-amino-2-cyclohexylacetate
CID 61016884
butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
CID 91736802
butyl 4-cyclopentylbutanoate
CID 175866077
1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate
CID 91702667
butyl 2-(cyclooctylamino)acetate
CID 54917785

Frequently Asked Questions

What is the IUPAC name of butyl 3,4-diamino-2-cyclohexyl-3-methylsulfinyl-4-oxobutanoate?
The IUPAC name of butyl 3,4-diamino-2-cyclohexyl-3-methylsulfinyl-4-oxobutanoate (CID 162128765) is butyl 3,4-diamino-2-cyclohexyl-3-methylsulfinyl-4-oxobutanoate.
What is the SMILES notation for butyl 3,4-diamino-2-cyclohexyl-3-methylsulfinyl-4-oxobutanoate?
The canonical SMILES for butyl 3,4-diamino-2-cyclohexyl-3-methylsulfinyl-4-oxobutanoate is CCCCOC(=O)C(C1CCCCC1)C(N)(C(N)=O)S(C)=O.
What is the InChIKey of butyl 3,4-diamino-2-cyclohexyl-3-methylsulfinyl-4-oxobutanoate?
The InChIKey is ZIJTZNAHSYFFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4S/c1-3-4-10-21-13(18)12(11-8-6-5-7-9-11)15(17,14(16)19)22(2)20/h11-12H,3-10,17H2,1-2H3,(H2,16,19).
What are the key properties of butyl 3,4-diamino-2-cyclohexyl-3-methylsulfinyl-4-oxobutanoate?
butyl 3,4-diamino-2-cyclohexyl-3-methylsulfinyl-4-oxobutanoate has a molecular weight of 332.47 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,4-diamino-2-cyclohexyl-3-methylsulfinyl-4-oxobutanoate is sourced from PubChem (CID 162128765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).