bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid

C14H28N2O8S — CID 174852993

IUPACbis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid
SMILESCCOC(=O)C(N)=C(C)C.CCOC(=O)C(N)=C(C)C.O=S(=O)(O)O
InChIInChI=1S/2C7H13NO2.H2O4S/c2*1-4-10-7(9)6(8)5(2)3;1-5(2,3)4/h2*4,8H2,1-3H3;(H2,1,2,3,4)
InChIKeyUSXPRPYRIMAZAJ-UHFFFAOYSA-N
MW384.45 g/mol
LogP0.95
Rot. Bonds4

About bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid

bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid (PubChem CID 174852993) has the molecular formula C14H28N2O8S and a molecular weight of 384.45 g/mol. Its IUPAC name is bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid.

Molecular Properties

Compound Namebis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid
PubChem CID174852993
Molecular FormulaC14H28N2O8S
Molecular Weight384.45 g/mol
Exact Mass384.16
IUPAC Namebis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid
SMILESCCOC(=O)C(N)=C(C)C.CCOC(=O)C(N)=C(C)C.O=S(=O)(O)O
InChIInChI=1S/2C7H13NO2.H2O4S/c2*1-4-10-7(9)6(8)5(2)3;1-5(2,3)4/h2*4,8H2,1-3H3;(H2,1,2,3,4)
InChIKeyUSXPRPYRIMAZAJ-UHFFFAOYSA-N
XLogP0.95
TPSA179.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate
CID 164861592
diethyl 2-amino-3-chlorobut-2-enedioate
CID 71341053
ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159370772
CID 159370772
ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate
CID 89294285
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459
ethyl 3-amino-2-methylhex-2-enoate
CID 173097015
ethyl 3-methyl-2-(methylideneamino)but-2-enoate
CID 45082132
ethyl 2-methylprop-2-enoate
CID 130475774
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
ethyl carbamate;bis(2-methylprop-1-ene)
CID 159122273

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid?
The IUPAC name of bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid (CID 174852993) is bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid.
What is the SMILES notation for bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid?
The canonical SMILES for bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid is CCOC(=O)C(N)=C(C)C.CCOC(=O)C(N)=C(C)C.O=S(=O)(O)O.
What is the InChIKey of bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid?
The InChIKey is USXPRPYRIMAZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H13NO2.H2O4S/c2*1-4-10-7(9)6(8)5(2)3;1-5(2,3)4/h2*4,8H2,1-3H3;(H2,1,2,3,4).
What are the key properties of bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid?
bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid has a molecular weight of 384.45 g/mol, XLogP of 0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid is sourced from PubChem (CID 174852993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).