methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate

C11H23NO4S — CID 79670915

IUPACmethyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate
SMILESCCCNC(C)(CSCC(O)CO)C(=O)OC
InChIInChI=1S/C11H23NO4S/c1-4-5-12-11(2,10(15)16-3)8-17-7-9(14)6-13/h9,12-14H,4-8H2,1-3H3
InChIKeyFTRJYHCBMBEFGA-UHFFFAOYSA-N
MW265.37 g/mol
LogP0.00
Rot. Bonds9

About methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate

methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate (PubChem CID 79670915) has the molecular formula C11H23NO4S and a molecular weight of 265.37 g/mol. Its IUPAC name is methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate
PubChem CID79670915
Molecular FormulaC11H23NO4S
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC Namemethyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate
SMILESCCCNC(C)(CSCC(O)CO)C(=O)OC
InChIInChI=1S/C11H23NO4S/c1-4-5-12-11(2,10(15)16-3)8-17-7-9(14)6-13/h9,12-14H,4-8H2,1-3H3
InChIKeyFTRJYHCBMBEFGA-UHFFFAOYSA-N
XLogP0.00
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 79670081
methyl 3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methyl-2-(propylamino)propanoate
CID 114234513
methyl 4-methoxy-2,4-dimethyl-2-(propylamino)pentanoate
CID 60796248
methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate
CID 64710823
methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate
CID 107756143
methyl 2-methyl-2-(propylamino)octanoate
CID 60796900
methyl 2-methyl-4-(2-propan-2-yloxyethoxy)-2-(propylamino)pentanoate
CID 64705937
methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 79670909
methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate
CID 107756184
methyl 2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate
CID 66103651
3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid
CID 63855971
ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate
CID 63658515

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate?
The IUPAC name of methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate (CID 79670915) is methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate.
What is the SMILES notation for methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate?
The canonical SMILES for methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate is CCCNC(C)(CSCC(O)CO)C(=O)OC.
What is the InChIKey of methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate?
The InChIKey is FTRJYHCBMBEFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO4S/c1-4-5-12-11(2,10(15)16-3)8-17-7-9(14)6-13/h9,12-14H,4-8H2,1-3H3.
What are the key properties of methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate?
methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate has a molecular weight of 265.37 g/mol, XLogP of 0.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate is sourced from PubChem (CID 79670915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).