methyl 4-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]butanoate

C11H21NO4S — CID 103706058

IUPACmethyl 4-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CSC(C)C(C)O
InChIInChI=1S/C11H21NO4S/c1-8(13)9(2)17-7-10(14)12-6-4-5-11(15)16-3/h8-9,13H,4-7H2,1-3H3,(H,12,14)
InChIKeyWLICCPANYUPNNR-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.56
Rot. Bonds8

About methyl 4-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]butanoate

methyl 4-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]butanoate (PubChem CID 103706058) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl 4-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]butanoate
PubChem CID103706058
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namemethyl 4-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CSC(C)C(C)O
InChIInChI=1S/C11H21NO4S/c1-8(13)9(2)17-7-10(14)12-6-4-5-11(15)16-3/h8-9,13H,4-7H2,1-3H3,(H,12,14)
InChIKeyWLICCPANYUPNNR-UHFFFAOYSA-N
XLogP0.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
methyl 4-(tridecanoylamino)butanoate
CID 101398455
2-(3-hydroxybutan-2-ylsulfanyl)-N-(2-methoxyethylcarbamoyl)acetamide
CID 103705609
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
methyl 10-(octadecanoylamino)decanoate
CID 54073329
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
methyl 4-(3-piperidin-4-ylbutanoylamino)butanoate
CID 119684765
N-carbamoyl-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 103705800
methyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate
CID 129411650
methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate
CID 146388718

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]butanoate (CID 103706058) is methyl 4-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]butanoate is COC(=O)CCCNC(=O)CSC(C)C(C)O.
What is the InChIKey of methyl 4-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]butanoate?
The InChIKey is WLICCPANYUPNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-8(13)9(2)17-7-10(14)12-6-4-5-11(15)16-3/h8-9,13H,4-7H2,1-3H3,(H,12,14).
What are the key properties of methyl 4-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]butanoate?
methyl 4-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]butanoate has a molecular weight of 263.36 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]butanoate is sourced from PubChem (CID 103706058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).