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

C10H20N2O4S2 — CID 11426

IUPACethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate
SMILESCCOC(=O)C(N)CSSCC(N)C(=O)OCC
InChIInChI=1S/C10H20N2O4S2/c1-3-15-9(13)7(11)5-17-18-6-8(12)10(14)16-4-2/h7-8H,3-6,11-12H2,1-2H3
InChIKeyCIKFAVCRANPUES-UHFFFAOYSA-N
MW296.41 g/mol
LogP0.15
Rot. Bonds9

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

ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate (PubChem CID 11426) has the molecular formula C10H20N2O4S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate
PubChem CID11426
Molecular FormulaC10H20N2O4S2
Molecular Weight296.41 g/mol
Exact Mass296.09
IUPAC Nameethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate
SMILESCCOC(=O)C(N)CSSCC(N)C(=O)OCC
InChIInChI=1S/C10H20N2O4S2/c1-3-15-9(13)7(11)5-17-18-6-8(12)10(14)16-4-2/h7-8H,3-6,11-12H2,1-2H3
InChIKeyCIKFAVCRANPUES-UHFFFAOYSA-N
XLogP0.15
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 50.15
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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Related Compounds

ethyl (2R)-2-amino-3-[[(2R)-2-amino-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 6993069
2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 11173218
butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate
CID 87067762
ethyl 3-acetylsulfanyl-2-aminopropanoate
CID 78146596
dodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate
CID 87067538
tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate
CID 87067537
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
ethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate
CID 161307821
ethyl (2R)-2-amino-3-pentylsulfanylpropanoate
CID 57063851
ethyl (2R)-2-amino-4-methylpent-4-enoate
CID 14163093
ethyl (2S)-2-amino-3-methoxypropanoate
CID 55285113
(2S)-2-amino-3-(ethyldisulfanyl)propanoic acid
CID 46186615

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate (CID 11426) is ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate is CCOC(=O)C(N)CSSCC(N)C(=O)OCC.
What is the InChIKey of ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate?
The InChIKey is CIKFAVCRANPUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S2/c1-3-15-9(13)7(11)5-17-18-6-8(12)10(14)16-4-2/h7-8H,3-6,11-12H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate?
ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate has a molecular weight of 296.41 g/mol, XLogP of 0.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate is sourced from PubChem (CID 11426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).