methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate

C12H21N3O5S2 — CID 155380964

IUPACmethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate
SMILESCNC(=O)[C@H](CSSC[C@H](NC(C)=O)C(=O)OC)NC(C)=O
InChIInChI=1S/C12H21N3O5S2/c1-7(16)14-9(11(18)13-3)5-21-22-6-10(12(19)20-4)15-8(2)17/h9-10H,5-6H2,1-4H3,(H,13,18)(H,14,16)(H,15,17)/t9-,10-/m0/s1
InChIKeyXHZHQTITHIOKCE-UWVGGRQHSA-N
MW351.45 g/mol
LogP-0.70
Rot. Bonds9

About methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate

methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate (PubChem CID 155380964) has the molecular formula C12H21N3O5S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate
PubChem CID155380964
Molecular FormulaC12H21N3O5S2
Molecular Weight351.45 g/mol
Exact Mass351.09
IUPAC Namemethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate
SMILESCNC(=O)[C@H](CSSC[C@H](NC(C)=O)C(=O)OC)NC(C)=O
InChIInChI=1S/C12H21N3O5S2/c1-7(16)14-9(11(18)13-3)5-21-22-6-10(12(19)20-4)15-8(2)17/h9-10H,5-6H2,1-4H3,(H,13,18)(H,14,16)(H,15,17)/t9-,10-/m0/s1
InChIKeyXHZHQTITHIOKCE-UWVGGRQHSA-N
XLogP-0.70
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate with MolForge

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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-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate
CID 157135893
methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate
CID 176893883
S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate
CID 130369900
2-acetamido-3-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylpropanamide
CID 130374120
methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate
CID 20653696
methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
CID 58759760
(2R)-2-acetamido-N-methyl-3-nitrososulfanylpropanamide
CID 89275978
acetamide;2-acetamido-3-[[2-acetamido-3-(ethylamino)-3-oxopropyl]disulfanyl]-N-ethylpropanamide;(2R)-2-acetamido-N-methyl-3-[[3-(methylamino)-3-oxopropyl]disulfanyl]propanamide
CID 170627597
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate (CID 155380964) is methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate is CNC(=O)[C@H](CSSC[C@H](NC(C)=O)C(=O)OC)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is XHZHQTITHIOKCE-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21N3O5S2/c1-7(16)14-9(11(18)13-3)5-21-22-6-10(12(19)20-4)15-8(2)17/h9-10H,5-6H2,1-4H3,(H,13,18)(H,14,16)(H,15,17)/t9-,10-/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate?
methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 351.45 g/mol, XLogP of -0.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 155380964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).