ethyl 2-amino-2-[[(2-amino-2-ethoxycarbonyl-3-oxobutyl)disulfanyl]methyl]-3-oxobutanoate

C14H24N2O6S2 — CID 87068761

IUPACethyl 2-amino-2-[[(2-amino-2-ethoxycarbonyl-3-oxobutyl)disulfanyl]methyl]-3-oxobutanoate
SMILESCCOC(=O)C(N)(CSSCC(N)(C(C)=O)C(=O)OCC)C(C)=O
InChIInChI=1S/C14H24N2O6S2/c1-5-21-11(19)13(15,9(3)17)7-23-24-8-14(16,10(4)18)12(20)22-6-2/h5-8,15-16H2,1-4H3
InChIKeySRYIJVABVYNCHP-UHFFFAOYSA-N
MW380.49 g/mol
LogP0.07
Rot. Bonds11

About ethyl 2-amino-2-[[(2-amino-2-ethoxycarbonyl-3-oxobutyl)disulfanyl]methyl]-3-oxobutanoate

ethyl 2-amino-2-[[(2-amino-2-ethoxycarbonyl-3-oxobutyl)disulfanyl]methyl]-3-oxobutanoate (PubChem CID 87068761) has the molecular formula C14H24N2O6S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl 2-amino-2-[[(2-amino-2-ethoxycarbonyl-3-oxobutyl)disulfanyl]methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-[[(2-amino-2-ethoxycarbonyl-3-oxobutyl)disulfanyl]methyl]-3-oxobutanoate
PubChem CID87068761
Molecular FormulaC14H24N2O6S2
Molecular Weight380.49 g/mol
Exact Mass380.11
IUPAC Nameethyl 2-amino-2-[[(2-amino-2-ethoxycarbonyl-3-oxobutyl)disulfanyl]methyl]-3-oxobutanoate
SMILESCCOC(=O)C(N)(CSSCC(N)(C(C)=O)C(=O)OCC)C(C)=O
InChIInChI=1S/C14H24N2O6S2/c1-5-21-11(19)13(15,9(3)17)7-23-24-8-14(16,10(4)18)12(20)22-6-2/h5-8,15-16H2,1-4H3
InChIKeySRYIJVABVYNCHP-UHFFFAOYSA-N
XLogP0.07
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

diethyl (2R)-2-acetyl-2-aminopentanedioate
CID 139979489
ditert-butyl 2-amino-2-[[[2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropyl]disulfanyl]methyl]propanedioate
CID 165146605
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl 2,2-dibromo-3-oxobutanoate
CID 11231534
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
ethyl 2-methyl-2-(2-methyl-3-oxobutan-2-yl)sulfanylpropanoate
CID 15650163
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate
CID 62705264
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate
CID 13025253
3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate
CID 141145438
diethyl 2-amino-2-but-3-enylpropanedioate
CID 62705267

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-[[(2-amino-2-ethoxycarbonyl-3-oxobutyl)disulfanyl]methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-amino-2-[[(2-amino-2-ethoxycarbonyl-3-oxobutyl)disulfanyl]methyl]-3-oxobutanoate (CID 87068761) is ethyl 2-amino-2-[[(2-amino-2-ethoxycarbonyl-3-oxobutyl)disulfanyl]methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-amino-2-[[(2-amino-2-ethoxycarbonyl-3-oxobutyl)disulfanyl]methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-amino-2-[[(2-amino-2-ethoxycarbonyl-3-oxobutyl)disulfanyl]methyl]-3-oxobutanoate is CCOC(=O)C(N)(CSSCC(N)(C(C)=O)C(=O)OCC)C(C)=O.
What is the InChIKey of ethyl 2-amino-2-[[(2-amino-2-ethoxycarbonyl-3-oxobutyl)disulfanyl]methyl]-3-oxobutanoate?
The InChIKey is SRYIJVABVYNCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O6S2/c1-5-21-11(19)13(15,9(3)17)7-23-24-8-14(16,10(4)18)12(20)22-6-2/h5-8,15-16H2,1-4H3.
What are the key properties of ethyl 2-amino-2-[[(2-amino-2-ethoxycarbonyl-3-oxobutyl)disulfanyl]methyl]-3-oxobutanoate?
ethyl 2-amino-2-[[(2-amino-2-ethoxycarbonyl-3-oxobutyl)disulfanyl]methyl]-3-oxobutanoate has a molecular weight of 380.49 g/mol, XLogP of 0.07, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-[[(2-amino-2-ethoxycarbonyl-3-oxobutyl)disulfanyl]methyl]-3-oxobutanoate is sourced from PubChem (CID 87068761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).