methyl 4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanoate

C12H26N2O4S — CID 79859194

IUPACmethyl 4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanoate
SMILESCCCNC(CCN(C)CCS(C)(=O)=O)C(=O)OC
InChIInChI=1S/C12H26N2O4S/c1-5-7-13-11(12(15)18-3)6-8-14(2)9-10-19(4,16)17/h11,13H,5-10H2,1-4H3
InChIKeyQWRKTDSFZTTYKK-UHFFFAOYSA-N
MW294.42 g/mol
LogP-0.11
Rot. Bonds10

About methyl 4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanoate

methyl 4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanoate (PubChem CID 79859194) has the molecular formula C12H26N2O4S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanoate
PubChem CID79859194
Molecular FormulaC12H26N2O4S
Molecular Weight294.42 g/mol
Exact Mass294.16
IUPAC Namemethyl 4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanoate
SMILESCCCNC(CCN(C)CCS(C)(=O)=O)C(=O)OC
InChIInChI=1S/C12H26N2O4S/c1-5-7-13-11(12(15)18-3)6-8-14(2)9-10-19(4,16)17/h11,13H,5-10H2,1-4H3
InChIKeyQWRKTDSFZTTYKK-UHFFFAOYSA-N
XLogP-0.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[butyl(methyl)amino]-2-(propylamino)butanoate
CID 63027533
methyl 4-(dimethylamino)-2-(propylamino)butanoate
CID 63027229
methyl 4-[methyl(2-methylbutyl)amino]-2-(propylamino)butanoate
CID 63029407
ethyl 4-[methyl(3-methylbutyl)amino]-2-(propylamino)butanoate
CID 63055201
methyl (2S)-2-(propylamino)pentanoate
CID 141145827
methyl 2-(propylamino)pentanoate
CID 60795873
ethyl 4-[ethyl(methyl)amino]-2-(propylamino)butanoate
CID 63028998
methyl 4-[2-methoxyethyl(propan-2-yl)amino]-2-(propylamino)butanoate
CID 82959551
methyl 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(propylamino)butanoate
CID 55143734
methyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-(propylamino)butanoate
CID 63027374
ethyl 4-[methyl(propan-2-yl)amino]-2-(propylamino)butanoate
CID 63029941
methyl 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2-(propylamino)butanoate
CID 63683037

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanoate?
The IUPAC name of methyl 4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanoate (CID 79859194) is methyl 4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanoate.
What is the SMILES notation for methyl 4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanoate?
The canonical SMILES for methyl 4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanoate is CCCNC(CCN(C)CCS(C)(=O)=O)C(=O)OC.
What is the InChIKey of methyl 4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanoate?
The InChIKey is QWRKTDSFZTTYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O4S/c1-5-7-13-11(12(15)18-3)6-8-14(2)9-10-19(4,16)17/h11,13H,5-10H2,1-4H3.
What are the key properties of methyl 4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanoate?
methyl 4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanoate has a molecular weight of 294.42 g/mol, XLogP of -0.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)butanoate is sourced from PubChem (CID 79859194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).