(2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen

C13H30N2O2 — CID 169106352

IUPAC(2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen
SMILESCC.CNC(=O)[C@@H](NC(=O)CC(C)C)C(C)C.[H][H]
InChIInChI=1S/C11H22N2O2.C2H6.H2/c1-7(2)6-9(14)13-10(8(3)4)11(15)12-5;1-2;/h7-8,10H,6H2,1-5H3,(H,12,15)(H,13,14);1-2H3;1H/t10-;;/m0../s1
InChIKeyHOKHSMDTLWHHJD-XRIOVQLTSA-N
MW246.39 g/mol
LogP2.19
Rot. Bonds5

About (2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen

(2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen (PubChem CID 169106352) has the molecular formula C13H30N2O2 and a molecular weight of 246.39 g/mol. Its IUPAC name is (2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name(2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen
PubChem CID169106352
Molecular FormulaC13H30N2O2
Molecular Weight246.39 g/mol
Exact Mass246.23
IUPAC Name(2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen
SMILESCC.CNC(=O)[C@@H](NC(=O)CC(C)C)C(C)C.[H][H]
InChIInChI=1S/C11H22N2O2.C2H6.H2/c1-7(2)6-9(14)13-10(8(3)4)11(15)12-5;1-2;/h7-8,10H,6H2,1-5H3,(H,12,15)(H,13,14);1-2H3;1H/t10-;;/m0../s1
InChIKeyHOKHSMDTLWHHJD-XRIOVQLTSA-N
XLogP2.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen?
The IUPAC name of (2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen (CID 169106352) is (2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen.
What is the SMILES notation for (2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen?
The canonical SMILES for (2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen is CC.CNC(=O)[C@@H](NC(=O)CC(C)C)C(C)C.[H][H].
What is the InChIKey of (2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen?
The InChIKey is HOKHSMDTLWHHJD-XRIOVQLTSA-N. The full InChI is InChI=1S/C11H22N2O2.C2H6.H2/c1-7(2)6-9(14)13-10(8(3)4)11(15)12-5;1-2;/h7-8,10H,6H2,1-5H3,(H,12,15)(H,13,14);1-2H3;1H/t10-;;/m0../s1.
What are the key properties of (2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen?
(2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen has a molecular weight of 246.39 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen is sourced from PubChem (CID 169106352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).