methyl 2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanylpropanoate

C13H25NO3S — CID 78842889

IUPACmethyl 2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanylpropanoate
SMILESCOC(=O)C(C)SC(C)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C13H25NO3S/c1-8(2)14(9(3)4)12(15)10(5)18-11(6)13(16)17-7/h8-11H,1-7H3
InChIKeyUTXKGYURSILQTN-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.32
Rot. Bonds6

About methyl 2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanylpropanoate

methyl 2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanylpropanoate (PubChem CID 78842889) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is methyl 2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanylpropanoate
PubChem CID78842889
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Namemethyl 2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanylpropanoate
SMILESCOC(=O)C(C)SC(C)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C13H25NO3S/c1-8(2)14(9(3)4)12(15)10(5)18-11(6)13(16)17-7/h8-11H,1-7H3
InChIKeyUTXKGYURSILQTN-UHFFFAOYSA-N
XLogP2.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-acetylsulfanylpropanoate
CID 72585617
methyl 2-methoxypropanoate;hydrochloride
CID 174449160
methyl (2S)-2-hydroxypropanoate;hydrochloride
CID 88631623
methyl 2-hydroxypropanoate;hydrochloride
CID 87417627
methanol;methyl 2-hydroxypropanoate
CID 157321309
methyl 2-(dimethylcarbamothioylsulfanyl)propanoate
CID 86253353
methyl 2-[3-(dimethylamino)thiiran-2-yl]sulfanylpropanoate
CID 155283032
2-deuterio-2-methyl-N,N-di(propan-2-yl)propanamide
CID 11457949
methyl 2-chloropropanoate;stannane
CID 173428193
(2R,3S,4S)-4-hydroxy-2,3-dimethyl-N,N-di(propan-2-yl)pentanamide
CID 10988048
methyl 2-hydroxy-2-[propan-2-yl(prop-2-enoyl)amino]acetate
CID 139781519
methyl 2-aminopropanoate
CID 159707893

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanylpropanoate (CID 78842889) is methyl 2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanylpropanoate is COC(=O)C(C)SC(C)C(=O)N(C(C)C)C(C)C.
What is the InChIKey of methyl 2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanylpropanoate?
The InChIKey is UTXKGYURSILQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-8(2)14(9(3)4)12(15)10(5)18-11(6)13(16)17-7/h8-11H,1-7H3.
What are the key properties of methyl 2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanylpropanoate?
methyl 2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanylpropanoate has a molecular weight of 275.41 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanylpropanoate is sourced from PubChem (CID 78842889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).