ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate

C10H17NO4S — CID 57061371

IUPACethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate
SMILESCCOC(=O)[C@H](CSC(=O)CC)NC(C)=O
InChIInChI=1S/C10H17NO4S/c1-4-9(13)16-6-8(11-7(3)12)10(14)15-5-2/h8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyQHUNEDWCMDUHQS-QMMMGPOBSA-N
MW247.32 g/mol
LogP0.72
Rot. Bonds6

About ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate

ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate (PubChem CID 57061371) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate
PubChem CID57061371
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Nameethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate
SMILESCCOC(=O)[C@H](CSC(=O)CC)NC(C)=O
InChIInChI=1S/C10H17NO4S/c1-4-9(13)16-6-8(11-7(3)12)10(14)15-5-2/h8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyQHUNEDWCMDUHQS-QMMMGPOBSA-N
XLogP0.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride
CID 131734148
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 170627605
ethyl 2-acetamido-4-bromopent-4-enoate
CID 11086621
propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate
CID 177062957
[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 126705110
propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate
CID 129026438
ethyl 2-acetamido-4-methoxybutanoate
CID 137321070
ethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate
CID 118067296
ethyl 2-acetamido-2-chloroacetate
CID 44557246
methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate
CID 59487537

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate (CID 57061371) is ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate is CCOC(=O)[C@H](CSC(=O)CC)NC(C)=O.
What is the InChIKey of ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate?
The InChIKey is QHUNEDWCMDUHQS-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-4-9(13)16-6-8(11-7(3)12)10(14)15-5-2/h8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1.
What are the key properties of ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate?
ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate has a molecular weight of 247.32 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate is sourced from PubChem (CID 57061371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).