methyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate

C10H21NO3S — CID 107771732

IUPACmethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate
SMILESCNC(C)(CSC(C)C(C)O)C(=O)OC
InChIInChI=1S/C10H21NO3S/c1-7(12)8(2)15-6-10(3,11-4)9(13)14-5/h7-8,11-12H,6H2,1-5H3
InChIKeyKLDYSUMDHZFREV-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.64
Rot. Bonds6

About methyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate

methyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate (PubChem CID 107771732) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is methyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate
PubChem CID107771732
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Namemethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate
SMILESCNC(C)(CSC(C)C(C)O)C(=O)OC
InChIInChI=1S/C10H21NO3S/c1-7(12)8(2)15-6-10(3,11-4)9(13)14-5/h7-8,11-12H,6H2,1-5H3
InChIKeyKLDYSUMDHZFREV-UHFFFAOYSA-N
XLogP0.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 107771758
methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 107755800
ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 107771791
2-(ethylamino)-3-(3-hydroxybutan-2-ylsulfanyl)-2-methylpropanoic acid
CID 107771793
methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate
CID 107755841
methyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 64711400
methyl 3-hydroxy-2-methyl-2-(methylamino)propanoate
CID 126976728
3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propylamino)propanamide
CID 107771709
methyl 2,4,4-trimethyl-2-(methylamino)pentanoate
CID 134267857
methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 66138649
methyl 2-amino-2-methyl-3-(3-methylbutan-2-ylsulfanyl)propanoate
CID 107755651
methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate
CID 107756180

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate?
The IUPAC name of methyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate (CID 107771732) is methyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate.
What is the SMILES notation for methyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate?
The canonical SMILES for methyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate is CNC(C)(CSC(C)C(C)O)C(=O)OC.
What is the InChIKey of methyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate?
The InChIKey is KLDYSUMDHZFREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-7(12)8(2)15-6-10(3,11-4)9(13)14-5/h7-8,11-12H,6H2,1-5H3.
What are the key properties of methyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate?
methyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate has a molecular weight of 235.35 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate is sourced from PubChem (CID 107771732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).