propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate

C8H15NO4S — CID 177062957

IUPACpropyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate
SMILESCCCOC(=O)[C@H](CSO)NC(C)=O
InChIInChI=1S/C8H15NO4S/c1-3-4-13-8(11)7(5-14-12)9-6(2)10/h7,12H,3-5H2,1-2H3,(H,9,10)/t7-/m0/s1
InChIKeyMEBIZBSBQLCBMW-ZETCQYMHSA-N
MW221.28 g/mol
LogP0.65
Rot. Bonds6

About propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate

propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate (PubChem CID 177062957) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate.

Molecular Properties

Compound Namepropyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate
PubChem CID177062957
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Namepropyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate
SMILESCCCOC(=O)[C@H](CSO)NC(C)=O
InChIInChI=1S/C8H15NO4S/c1-3-4-13-8(11)7(5-14-12)9-6(2)10/h7,12H,3-5H2,1-2H3,(H,9,10)/t7-/m0/s1
InChIKeyMEBIZBSBQLCBMW-ZETCQYMHSA-N
XLogP0.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate
CID 57061371
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 170627605
dodecyl (2R)-2-acetamido-3-selanylpropanoate
CID 154057509
octyl 2-acetamido-3-sulfanylpropanoate
CID 75292998
ethyl 2-acetamido-4-methoxybutanoate
CID 137321070
propyl 2-acetamidopent-3-enoate
CID 54298805

Frequently Asked Questions

What is the IUPAC name of propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate?
The IUPAC name of propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate (CID 177062957) is propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate.
What is the SMILES notation for propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate?
The canonical SMILES for propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate is CCCOC(=O)[C@H](CSO)NC(C)=O.
What is the InChIKey of propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate?
The InChIKey is MEBIZBSBQLCBMW-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-3-4-13-8(11)7(5-14-12)9-6(2)10/h7,12H,3-5H2,1-2H3,(H,9,10)/t7-/m0/s1.
What are the key properties of propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate?
propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate has a molecular weight of 221.28 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate is sourced from PubChem (CID 177062957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).