methyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate

C9H18N2O3 — CID 124511602

IUPACmethyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N(C)C)C(C)C
InChIInChI=1S/C9H18N2O3/c1-6(2)7(8(12)14-5)10-9(13)11(3)4/h6-7H,1-5H3,(H,10,13)/t7-/m0/s1
InChIKeyFKFRNRIOBLRGQW-ZETCQYMHSA-N
MW202.25 g/mol
LogP0.46
Rot. Bonds3

About methyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate

methyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate (PubChem CID 124511602) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate
PubChem CID124511602
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Namemethyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N(C)C)C(C)C
InChIInChI=1S/C9H18N2O3/c1-6(2)7(8(12)14-5)10-9(13)11(3)4/h6-7H,1-5H3,(H,10,13)/t7-/m0/s1
InChIKeyFKFRNRIOBLRGQW-ZETCQYMHSA-N
XLogP0.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate (CID 124511602) is methyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate is COC(=O)[C@@H](NC(=O)N(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate?
The InChIKey is FKFRNRIOBLRGQW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-6(2)7(8(12)14-5)10-9(13)11(3)4/h6-7H,1-5H3,(H,10,13)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate?
methyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate has a molecular weight of 202.25 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate is sourced from PubChem (CID 124511602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).