methyl (Z)-4-[amino(propan-2-yl)amino]-2-methylidenebut-3-enoate

C9H16N2O2 — CID 89122393

IUPACmethyl (Z)-4-[amino(propan-2-yl)amino]-2-methylidenebut-3-enoate
SMILESC=C(/C=C\N(N)C(C)C)C(=O)OC
InChIInChI=1S/C9H16N2O2/c1-7(2)11(10)6-5-8(3)9(12)13-4/h5-7H,3,10H2,1-2,4H3/b6-5-
InChIKeyXAYNSAITNXTGAL-WAYWQWQTSA-N
MW184.24 g/mol
LogP0.81
Rot. Bonds4

About methyl (Z)-4-[amino(propan-2-yl)amino]-2-methylidenebut-3-enoate

methyl (Z)-4-[amino(propan-2-yl)amino]-2-methylidenebut-3-enoate (PubChem CID 89122393) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is methyl (Z)-4-[amino(propan-2-yl)amino]-2-methylidenebut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[amino(propan-2-yl)amino]-2-methylidenebut-3-enoate
PubChem CID89122393
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Namemethyl (Z)-4-[amino(propan-2-yl)amino]-2-methylidenebut-3-enoate
SMILESC=C(/C=C\N(N)C(C)C)C(=O)OC
InChIInChI=1S/C9H16N2O2/c1-7(2)11(10)6-5-8(3)9(12)13-4/h5-7H,3,10H2,1-2,4H3/b6-5-
InChIKeyXAYNSAITNXTGAL-WAYWQWQTSA-N
XLogP0.81
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[amino(propan-2-yl)amino]-2-methylidenebut-3-enoate?
The IUPAC name of methyl (Z)-4-[amino(propan-2-yl)amino]-2-methylidenebut-3-enoate (CID 89122393) is methyl (Z)-4-[amino(propan-2-yl)amino]-2-methylidenebut-3-enoate.
What is the SMILES notation for methyl (Z)-4-[amino(propan-2-yl)amino]-2-methylidenebut-3-enoate?
The canonical SMILES for methyl (Z)-4-[amino(propan-2-yl)amino]-2-methylidenebut-3-enoate is C=C(/C=C\N(N)C(C)C)C(=O)OC.
What is the InChIKey of methyl (Z)-4-[amino(propan-2-yl)amino]-2-methylidenebut-3-enoate?
The InChIKey is XAYNSAITNXTGAL-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-7(2)11(10)6-5-8(3)9(12)13-4/h5-7H,3,10H2,1-2,4H3/b6-5-.
What are the key properties of methyl (Z)-4-[amino(propan-2-yl)amino]-2-methylidenebut-3-enoate?
methyl (Z)-4-[amino(propan-2-yl)amino]-2-methylidenebut-3-enoate has a molecular weight of 184.24 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[amino(propan-2-yl)amino]-2-methylidenebut-3-enoate is sourced from PubChem (CID 89122393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).