methyl (2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoate

C14H26N2O3 — CID 1477125

IUPACmethyl (2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)NC1CCCCC1)C(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-14(2,3)11(12(17)19-4)16-13(18)15-10-8-6-5-7-9-10/h10-11H,5-9H2,1-4H3,(H2,15,16,18)/t11-/m1/s1
InChIKeyFAGKSBKSNHFSJL-LLVKDONJSA-N
MW270.37 g/mol
LogP2.21
Rot. Bonds3

About methyl (2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoate

methyl (2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoate (PubChem CID 1477125) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl (2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoate
PubChem CID1477125
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Namemethyl (2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)NC1CCCCC1)C(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-14(2,3)11(12(17)19-4)16-13(18)15-10-8-6-5-7-9-10/h10-11H,5-9H2,1-4H3,(H2,15,16,18)/t11-/m1/s1
InChIKeyFAGKSBKSNHFSJL-LLVKDONJSA-N
XLogP2.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoate (CID 1477125) is methyl (2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoate is COC(=O)[C@@H](NC(=O)NC1CCCCC1)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoate?
The InChIKey is FAGKSBKSNHFSJL-LLVKDONJSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-14(2,3)11(12(17)19-4)16-13(18)15-10-8-6-5-7-9-10/h10-11H,5-9H2,1-4H3,(H2,15,16,18)/t11-/m1/s1.
What are the key properties of methyl (2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoate?
methyl (2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoate has a molecular weight of 270.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoate is sourced from PubChem (CID 1477125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).