ethane;propan-2-yl (2S)-3-methyl-2-(methylamino)butanoate

C13H31NO2 — CID 142287179

IUPACethane;propan-2-yl (2S)-3-methyl-2-(methylamino)butanoate
SMILESCC.CC.CN[C@H](C(=O)OC(C)C)C(C)C
InChIInChI=1S/C9H19NO2.2C2H6/c1-6(2)8(10-5)9(11)12-7(3)4;2*1-2/h6-8,10H,1-5H3;2*1-2H3/t8-;;/m0../s1
InChIKeySUMFSHYNRFERMS-JZGIKJSDSA-N
MW233.40 g/mol
LogP3.23
Rot. Bonds4

About ethane;propan-2-yl (2S)-3-methyl-2-(methylamino)butanoate

ethane;propan-2-yl (2S)-3-methyl-2-(methylamino)butanoate (PubChem CID 142287179) has the molecular formula C13H31NO2 and a molecular weight of 233.40 g/mol. Its IUPAC name is ethane;propan-2-yl (2S)-3-methyl-2-(methylamino)butanoate.

Molecular Properties

Compound Nameethane;propan-2-yl (2S)-3-methyl-2-(methylamino)butanoate
PubChem CID142287179
Molecular FormulaC13H31NO2
Molecular Weight233.40 g/mol
Exact Mass233.24
IUPAC Nameethane;propan-2-yl (2S)-3-methyl-2-(methylamino)butanoate
SMILESCC.CC.CN[C@H](C(=O)OC(C)C)C(C)C
InChIInChI=1S/C9H19NO2.2C2H6/c1-6(2)8(10-5)9(11)12-7(3)4;2*1-2/h6-8,10H,1-5H3;2*1-2H3/t8-;;/m0../s1
InChIKeySUMFSHYNRFERMS-JZGIKJSDSA-N
XLogP3.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;propan-2-yl (2S)-3-methyl-2-(methylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl (2S)-3-methyl-2-(methylamino)butanoate?
The IUPAC name of ethane;propan-2-yl (2S)-3-methyl-2-(methylamino)butanoate (CID 142287179) is ethane;propan-2-yl (2S)-3-methyl-2-(methylamino)butanoate.
What is the SMILES notation for ethane;propan-2-yl (2S)-3-methyl-2-(methylamino)butanoate?
The canonical SMILES for ethane;propan-2-yl (2S)-3-methyl-2-(methylamino)butanoate is CC.CC.CN[C@H](C(=O)OC(C)C)C(C)C.
What is the InChIKey of ethane;propan-2-yl (2S)-3-methyl-2-(methylamino)butanoate?
The InChIKey is SUMFSHYNRFERMS-JZGIKJSDSA-N. The full InChI is InChI=1S/C9H19NO2.2C2H6/c1-6(2)8(10-5)9(11)12-7(3)4;2*1-2/h6-8,10H,1-5H3;2*1-2H3/t8-;;/m0../s1.
What are the key properties of ethane;propan-2-yl (2S)-3-methyl-2-(methylamino)butanoate?
ethane;propan-2-yl (2S)-3-methyl-2-(methylamino)butanoate has a molecular weight of 233.40 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl (2S)-3-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 142287179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).