methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate

C13H27NO4S — CID 79670909

IUPACmethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
SMILESCOC(=O)C(C)(CC(C)SCC(O)CO)NC(C)C
InChIInChI=1S/C13H27NO4S/c1-9(2)14-13(4,12(17)18-5)6-10(3)19-8-11(16)7-15/h9-11,14-16H,6-8H2,1-5H3
InChIKeyINMLIXXVZOVEPU-UHFFFAOYSA-N
MW293.43 g/mol
LogP0.78
Rot. Bonds9

About methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate

methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate (PubChem CID 79670909) has the molecular formula C13H27NO4S and a molecular weight of 293.43 g/mol. Its IUPAC name is methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
PubChem CID79670909
Molecular FormulaC13H27NO4S
Molecular Weight293.43 g/mol
Exact Mass293.17
IUPAC Namemethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
SMILESCOC(=O)C(C)(CC(C)SCC(O)CO)NC(C)C
InChIInChI=1S/C13H27NO4S/c1-9(2)14-13(4,12(17)18-5)6-10(3)19-8-11(16)7-15/h9-11,14-16H,6-8H2,1-5H3
InChIKeyINMLIXXVZOVEPU-UHFFFAOYSA-N
XLogP0.78
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate with MolForge

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Related Compounds

ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 79671974
methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 64710020
methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 79670081
methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate
CID 64709746
methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 66136846
ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64712181
methyl 2-(cyclopropylamino)-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanoate
CID 66103871
methyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 64711400
methyl 4-[butyl(ethyl)amino]-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64727339
methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 107755800
methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 107781939
methyl 2-methyl-4-[methyl(3-methylbutan-2-yl)amino]-2-(propan-2-ylamino)pentanoate
CID 64709198

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
The IUPAC name of methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate (CID 79670909) is methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate.
What is the SMILES notation for methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
The canonical SMILES for methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate is COC(=O)C(C)(CC(C)SCC(O)CO)NC(C)C.
What is the InChIKey of methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
The InChIKey is INMLIXXVZOVEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4S/c1-9(2)14-13(4,12(17)18-5)6-10(3)19-8-11(16)7-15/h9-11,14-16H,6-8H2,1-5H3.
What are the key properties of methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate has a molecular weight of 293.43 g/mol, XLogP of 0.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 79670909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).