methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate

C10H19NO3S2 — CID 176893883

IUPACmethyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate
SMILESCOC(=O)[C@H](CSSC(C)(C)C)NC(C)=O
InChIInChI=1S/C10H19NO3S2/c1-7(12)11-8(9(13)14-5)6-15-16-10(2,3)4/h8H,6H2,1-5H3,(H,11,12)/t8-/m0/s1
InChIKeySAROLEZNHXHFTO-QMMMGPOBSA-N
MW265.40 g/mol
LogP1.84
Rot. Bonds5

About methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate

methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate (PubChem CID 176893883) has the molecular formula C10H19NO3S2 and a molecular weight of 265.40 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate
PubChem CID176893883
Molecular FormulaC10H19NO3S2
Molecular Weight265.40 g/mol
Exact Mass265.08
IUPAC Namemethyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate
SMILESCOC(=O)[C@H](CSSC(C)(C)C)NC(C)=O
InChIInChI=1S/C10H19NO3S2/c1-7(12)11-8(9(13)14-5)6-15-16-10(2,3)4/h8H,6H2,1-5H3,(H,11,12)/t8-/m0/s1
InChIKeySAROLEZNHXHFTO-QMMMGPOBSA-N
XLogP1.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate
CID 155380964
methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate
CID 157135893
methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
CID 58759760
(2R)-3-(tert-butyldisulfanyl)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfanylcarbonylamino]propanoic acid
CID 90192248
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one
CID 122647595
ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135013366
methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate
CID 20653696

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate (CID 176893883) is methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate is COC(=O)[C@H](CSSC(C)(C)C)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate?
The InChIKey is SAROLEZNHXHFTO-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO3S2/c1-7(12)11-8(9(13)14-5)6-15-16-10(2,3)4/h8H,6H2,1-5H3,(H,11,12)/t8-/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate?
methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate has a molecular weight of 265.40 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate is sourced from PubChem (CID 176893883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).