methyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate

C11H21NO3S — CID 107746375

IUPACmethyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate
SMILESCCC(C)CSCC(NC(C)=O)C(=O)OC
InChIInChI=1S/C11H21NO3S/c1-5-8(2)6-16-7-10(11(14)15-4)12-9(3)13/h8,10H,5-7H2,1-4H3,(H,12,13)
InChIKeyHOMHVDXFNFSUBT-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.44
Rot. Bonds7

About methyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate

methyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate (PubChem CID 107746375) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is methyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate
PubChem CID107746375
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Namemethyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate
SMILESCCC(C)CSCC(NC(C)=O)C(=O)OC
InChIInChI=1S/C11H21NO3S/c1-5-8(2)6-16-7-10(11(14)15-4)12-9(3)13/h8,10H,5-7H2,1-4H3,(H,12,13)
InChIKeyHOMHVDXFNFSUBT-UHFFFAOYSA-N
XLogP1.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-acetamidobutanoate
CID 11084154
methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
CID 58759760
methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate
CID 23622931
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
methyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate
CID 107770169
methyl (2R)-2-acetamido-3-[(3R)-3,4-dihydroxybutyl]sulfanylpropanoate
CID 25268517
methyl 2-acetamido-3-(4-hydroxybut-2-enylsulfanyl)propanoate
CID 155886469
(2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid
CID 107774664
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate (CID 107746375) is methyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate is CCC(C)CSCC(NC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate?
The InChIKey is HOMHVDXFNFSUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-5-8(2)6-16-7-10(11(14)15-4)12-9(3)13/h8,10H,5-7H2,1-4H3,(H,12,13).
What are the key properties of methyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate?
methyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate has a molecular weight of 247.36 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate is sourced from PubChem (CID 107746375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).