methyl 3,4-diamino-2-propan-2-yliminobut-3-enoate

C8H15N3O2 — CID 174027951

IUPACmethyl 3,4-diamino-2-propan-2-yliminobut-3-enoate
SMILESCOC(=O)/C(=N\C(C)C)C(N)=CN
InChIInChI=1S/C8H15N3O2/c1-5(2)11-7(6(10)4-9)8(12)13-3/h4-5H,9-10H2,1-3H3/b6-4?,11-7-
InChIKeyTXSPAXOUSYOWIH-QEOHKPKWSA-N
MW185.23 g/mol
LogP-0.23
Rot. Bonds3

About methyl 3,4-diamino-2-propan-2-yliminobut-3-enoate

methyl 3,4-diamino-2-propan-2-yliminobut-3-enoate (PubChem CID 174027951) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is methyl 3,4-diamino-2-propan-2-yliminobut-3-enoate.

Molecular Properties

Compound Namemethyl 3,4-diamino-2-propan-2-yliminobut-3-enoate
PubChem CID174027951
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Namemethyl 3,4-diamino-2-propan-2-yliminobut-3-enoate
SMILESCOC(=O)/C(=N\C(C)C)C(N)=CN
InChIInChI=1S/C8H15N3O2/c1-5(2)11-7(6(10)4-9)8(12)13-3/h4-5H,9-10H2,1-3H3/b6-4?,11-7-
InChIKeyTXSPAXOUSYOWIH-QEOHKPKWSA-N
XLogP-0.23
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate
CID 123923233
methyl (E)-2-aminobut-2-enoate
CID 19894054
3-amino-4-methoxy-4-oxobut-2-enoic acid
CID 149437355
methyl 3-amino-2-(methyliminomethyl)prop-2-enoate
CID 152783234
methyl 4-methyl-2-methyliminopentanoate
CID 123195850
dimethyl 2-(1-ethoxy-1-oxopropan-2-yl)oxyiminopropanedioate
CID 23239497
methyl 3-hydroxy-3-methoxy-2-(N'-methylcarbamimidoyl)prop-2-enoate
CID 135484700
dimethyl oxalate
CID 11120
methyl 2-amino-N-methyl-2-oxoethanimidate
CID 167187226
ethane;methyl (Z)-4-amino-3-(4-ethylphenyl)-2-methyliminobut-3-enoate
CID 155587583
methyl 3-amino-2-(2,2-difluoroethoxyimino)-3-oxopropanoate
CID 54242771
prop-2-enyl N-(N'-propan-2-ylcarbamimidoyl)carbamate
CID 154984724

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-diamino-2-propan-2-yliminobut-3-enoate?
The IUPAC name of methyl 3,4-diamino-2-propan-2-yliminobut-3-enoate (CID 174027951) is methyl 3,4-diamino-2-propan-2-yliminobut-3-enoate.
What is the SMILES notation for methyl 3,4-diamino-2-propan-2-yliminobut-3-enoate?
The canonical SMILES for methyl 3,4-diamino-2-propan-2-yliminobut-3-enoate is COC(=O)/C(=N\C(C)C)C(N)=CN.
What is the InChIKey of methyl 3,4-diamino-2-propan-2-yliminobut-3-enoate?
The InChIKey is TXSPAXOUSYOWIH-QEOHKPKWSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-5(2)11-7(6(10)4-9)8(12)13-3/h4-5H,9-10H2,1-3H3/b6-4?,11-7-.
What are the key properties of methyl 3,4-diamino-2-propan-2-yliminobut-3-enoate?
methyl 3,4-diamino-2-propan-2-yliminobut-3-enoate has a molecular weight of 185.23 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-diamino-2-propan-2-yliminobut-3-enoate is sourced from PubChem (CID 174027951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).