methyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate

C11H23NO2S — CID 103089363

IUPACmethyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate
SMILESCCC(C)NC(CCCSC)C(=O)OC
InChIInChI=1S/C11H23NO2S/c1-5-9(2)12-10(11(13)14-3)7-6-8-15-4/h9-10,12H,5-8H2,1-4H3
InChIKeyUYPYNKJGFHDGMM-UHFFFAOYSA-N
MW233.38 g/mol
LogP2.06
Rot. Bonds8

About methyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate

methyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate (PubChem CID 103089363) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is methyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate
PubChem CID103089363
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Namemethyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate
SMILESCCC(C)NC(CCCSC)C(=O)OC
InChIInChI=1S/C11H23NO2S/c1-5-9(2)12-10(11(13)14-3)7-6-8-15-4/h9-10,12H,5-8H2,1-4H3
InChIKeyUYPYNKJGFHDGMM-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(butan-2-ylamino)octanoate
CID 61024003
methyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate
CID 103912134
2-N-butan-2-yl-5-methylsulfanylpentane-1,2-diamine
CID 103088925
methyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate
CID 104646397
methyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate
CID 103089357
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
6-amino-2-(butan-2-ylamino)hexanamide
CID 129101574
methyl 3-azido-2-(butan-2-ylamino)propanoate
CID 66427531
methyl 2-(4-methylhexan-2-ylamino)butanoate
CID 115353461
4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate
CID 58785273
methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate
CID 103265842

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate?
The IUPAC name of methyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate (CID 103089363) is methyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate.
What is the SMILES notation for methyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate?
The canonical SMILES for methyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate is CCC(C)NC(CCCSC)C(=O)OC.
What is the InChIKey of methyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate?
The InChIKey is UYPYNKJGFHDGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-5-9(2)12-10(11(13)14-3)7-6-8-15-4/h9-10,12H,5-8H2,1-4H3.
What are the key properties of methyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate?
methyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate has a molecular weight of 233.38 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate is sourced from PubChem (CID 103089363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).