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

C10H19NO4S — CID 107770169

IUPACmethyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate
SMILESCOC(=O)C(CSC(C)C(C)O)NC(C)=O
InChIInChI=1S/C10H19NO4S/c1-6(12)7(2)16-5-9(10(14)15-4)11-8(3)13/h6-7,9,12H,5H2,1-4H3,(H,11,13)
InChIKeyUTSISZCJBGQBCX-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.17
Rot. Bonds6

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

methyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate (PubChem CID 107770169) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate
PubChem CID107770169
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Namemethyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate
SMILESCOC(=O)C(CSC(C)C(C)O)NC(C)=O
InChIInChI=1S/C10H19NO4S/c1-6(12)7(2)16-5-9(10(14)15-4)11-8(3)13/h6-7,9,12H,5H2,1-4H3,(H,11,13)
InChIKeyUTSISZCJBGQBCX-UHFFFAOYSA-N
XLogP0.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
CID 58759760
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate
CID 118001317
2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid
CID 155094410
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate
CID 23622931
methyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate
CID 107746375
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate
CID 157135893
methyl (2S)-2-acetamidobutanoate
CID 11084154

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate (CID 107770169) is methyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate is COC(=O)C(CSC(C)C(C)O)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate?
The InChIKey is UTSISZCJBGQBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-6(12)7(2)16-5-9(10(14)15-4)11-8(3)13/h6-7,9,12H,5H2,1-4H3,(H,11,13).
What are the key properties of methyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate?
methyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate has a molecular weight of 249.33 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate is sourced from PubChem (CID 107770169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).