methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate

C9H17NO3S — CID 58759760

IUPACmethyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
SMILESCOC(=O)C(CSC(C)C)NC(C)=O
InChIInChI=1S/C9H17NO3S/c1-6(2)14-5-8(9(12)13-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11)
InChIKeyDRLCBFHDUOQUCJ-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.81
Rot. Bonds5

About methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate

methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate (PubChem CID 58759760) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
PubChem CID58759760
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Namemethyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
SMILESCOC(=O)C(CSC(C)C)NC(C)=O
InChIInChI=1S/C9H17NO3S/c1-6(2)14-5-8(9(12)13-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11)
InChIKeyDRLCBFHDUOQUCJ-UHFFFAOYSA-N
XLogP0.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate
CID 107770169
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 2-acetamido-3-(2-methylbutylsulfanyl)propanoate
CID 107746375
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl (2S)-2-acetamidobutanoate
CID 11084154
methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate
CID 23622931
methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate
CID 155380964

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate?
The IUPAC name of methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate (CID 58759760) is methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate.
What is the SMILES notation for methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate?
The canonical SMILES for methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate is COC(=O)C(CSC(C)C)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate?
The InChIKey is DRLCBFHDUOQUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-6(2)14-5-8(9(12)13-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11).
What are the key properties of methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate?
methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate has a molecular weight of 219.31 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate is sourced from PubChem (CID 58759760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).