methyl 3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methyl-2-(propylamino)propanoate

C12H24N2O3S — CID 114234513

IUPACmethyl 3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methyl-2-(propylamino)propanoate
SMILESCCCNC(C)(CSCC(=O)N(C)C)C(=O)OC
InChIInChI=1S/C12H24N2O3S/c1-6-7-13-12(2,11(16)17-5)9-18-8-10(15)14(3)4/h13H,6-9H2,1-5H3
InChIKeyXEDKQWKMTLZHLW-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.74
Rot. Bonds8

About methyl 3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methyl-2-(propylamino)propanoate

methyl 3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methyl-2-(propylamino)propanoate (PubChem CID 114234513) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is methyl 3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methyl-2-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methyl-2-(propylamino)propanoate
PubChem CID114234513
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Namemethyl 3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methyl-2-(propylamino)propanoate
SMILESCCCNC(C)(CSCC(=O)N(C)C)C(=O)OC
InChIInChI=1S/C12H24N2O3S/c1-6-7-13-12(2,11(16)17-5)9-18-8-10(15)14(3)4/h13H,6-9H2,1-5H3
InChIKeyXEDKQWKMTLZHLW-UHFFFAOYSA-N
XLogP0.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate
CID 79670915
methyl 4-methoxy-2,4-dimethyl-2-(propylamino)pentanoate
CID 60796248
methyl 2-methyl-2-(propylamino)octanoate
CID 60796900
ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate
CID 63658515
methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate
CID 107756143
methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate
CID 64710823
3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid
CID 63855971
methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate
CID 114791654
methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate
CID 82957801
3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanamide
CID 63856340
ethyl 2-methyl-2-(propylamino)pentanoate
CID 60796647
methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate
CID 107756184

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methyl-2-(propylamino)propanoate?
The IUPAC name of methyl 3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methyl-2-(propylamino)propanoate (CID 114234513) is methyl 3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methyl-2-(propylamino)propanoate.
What is the SMILES notation for methyl 3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methyl-2-(propylamino)propanoate?
The canonical SMILES for methyl 3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methyl-2-(propylamino)propanoate is CCCNC(C)(CSCC(=O)N(C)C)C(=O)OC.
What is the InChIKey of methyl 3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methyl-2-(propylamino)propanoate?
The InChIKey is XEDKQWKMTLZHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-6-7-13-12(2,11(16)17-5)9-18-8-10(15)14(3)4/h13H,6-9H2,1-5H3.
What are the key properties of methyl 3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methyl-2-(propylamino)propanoate?
methyl 3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methyl-2-(propylamino)propanoate has a molecular weight of 276.40 g/mol, XLogP of 0.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methyl-2-(propylamino)propanoate is sourced from PubChem (CID 114234513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).