methyl 2-acetamido-3-(4-hydroxybut-2-enylsulfanyl)propanoate

C10H17NO4S — CID 155886469

IUPACmethyl 2-acetamido-3-(4-hydroxybut-2-enylsulfanyl)propanoate
SMILESCOC(=O)C(CSCC=CCO)NC(C)=O
InChIInChI=1S/C10H17NO4S/c1-8(13)11-9(10(14)15-2)7-16-6-4-3-5-12/h3-4,9,12H,5-7H2,1-2H3,(H,11,13)
InChIKeyCPBMMSFMHHNWEC-UHFFFAOYSA-N
MW247.32 g/mol
LogP-0.05
Rot. Bonds7

About methyl 2-acetamido-3-(4-hydroxybut-2-enylsulfanyl)propanoate

methyl 2-acetamido-3-(4-hydroxybut-2-enylsulfanyl)propanoate (PubChem CID 155886469) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is methyl 2-acetamido-3-(4-hydroxybut-2-enylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(4-hydroxybut-2-enylsulfanyl)propanoate
PubChem CID155886469
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Namemethyl 2-acetamido-3-(4-hydroxybut-2-enylsulfanyl)propanoate
SMILESCOC(=O)C(CSCC=CCO)NC(C)=O
InChIInChI=1S/C10H17NO4S/c1-8(13)11-9(10(14)15-2)7-16-6-4-3-5-12/h3-4,9,12H,5-7H2,1-2H3,(H,11,13)
InChIKeyCPBMMSFMHHNWEC-UHFFFAOYSA-N
XLogP-0.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate
CID 102264321
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate
CID 23622931
methyl (2R)-2-acetamido-3-[(3R)-3,4-dihydroxybutyl]sulfanylpropanoate
CID 25268517
methyl (2R)-2-acetamido-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoate
CID 54096848
methyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate
CID 107746375
methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
CID 58759760
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate
CID 176893883
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-(4-hydroxybut-2-enylsulfanyl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(4-hydroxybut-2-enylsulfanyl)propanoate (CID 155886469) is methyl 2-acetamido-3-(4-hydroxybut-2-enylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(4-hydroxybut-2-enylsulfanyl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(4-hydroxybut-2-enylsulfanyl)propanoate is COC(=O)C(CSCC=CCO)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(4-hydroxybut-2-enylsulfanyl)propanoate?
The InChIKey is CPBMMSFMHHNWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-8(13)11-9(10(14)15-2)7-16-6-4-3-5-12/h3-4,9,12H,5-7H2,1-2H3,(H,11,13).
What are the key properties of methyl 2-acetamido-3-(4-hydroxybut-2-enylsulfanyl)propanoate?
methyl 2-acetamido-3-(4-hydroxybut-2-enylsulfanyl)propanoate has a molecular weight of 247.32 g/mol, XLogP of -0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(4-hydroxybut-2-enylsulfanyl)propanoate is sourced from PubChem (CID 155886469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).