ethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]disulfanyl]propanoate

C14H24N2O6S2 — CID 14768369

IUPACethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCCOC(=O)[C@H](CSSC[C@H](NC(C)=O)C(=O)OCC)NC(C)=O
InChIInChI=1S/C14H24N2O6S2/c1-5-21-13(19)11(15-9(3)17)7-23-24-8-12(16-10(4)18)14(20)22-6-2/h11-12H,5-8H2,1-4H3,(H,15,17)(H,16,18)/t11-,12-/m0/s1
InChIKeyCVDZZQOJAVNZAZ-RYUDHWBXSA-N
MW380.49 g/mol
LogP0.50
Rot. Bonds11

About ethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]disulfanyl]propanoate

ethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]disulfanyl]propanoate (PubChem CID 14768369) has the molecular formula C14H24N2O6S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
PubChem CID14768369
Molecular FormulaC14H24N2O6S2
Molecular Weight380.49 g/mol
Exact Mass380.11
IUPAC Nameethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCCOC(=O)[C@H](CSSC[C@H](NC(C)=O)C(=O)OCC)NC(C)=O
InChIInChI=1S/C14H24N2O6S2/c1-5-21-13(19)11(15-9(3)17)7-23-24-8-12(16-10(4)18)14(20)22-6-2/h11-12H,5-8H2,1-4H3,(H,15,17)(H,16,18)/t11-,12-/m0/s1
InChIKeyCVDZZQOJAVNZAZ-RYUDHWBXSA-N
XLogP0.50
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of ethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]disulfanyl]propanoate (CID 14768369) is ethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for ethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]disulfanyl]propanoate is CCOC(=O)[C@H](CSSC[C@H](NC(C)=O)C(=O)OCC)NC(C)=O.
What is the InChIKey of ethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is CVDZZQOJAVNZAZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H24N2O6S2/c1-5-21-13(19)11(15-9(3)17)7-23-24-8-12(16-10(4)18)14(20)22-6-2/h11-12H,5-8H2,1-4H3,(H,15,17)(H,16,18)/t11-,12-/m0/s1.
What are the key properties of ethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]disulfanyl]propanoate?
ethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 380.49 g/mol, XLogP of 0.50, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 14768369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).