(Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid

C9H16N2O3 — CID 143664817

IUPAC(Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid
SMILES[H]/N=C/C(C(=O)O)=C(\NC)OCC(C)C
InChIInChI=1S/C9H16N2O3/c1-6(2)5-14-8(11-3)7(4-10)9(12)13/h4,6,10-11H,5H2,1-3H3,(H,12,13)/b8-7-,10-4+
InChIKeyFTQOBQDOPWHXOB-DGMLTAMKSA-N
MW200.24 g/mol
LogP0.82
Rot. Bonds6

About (Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid

(Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid (PubChem CID 143664817) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is (Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid
PubChem CID143664817
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name(Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid
SMILES[H]/N=C/C(C(=O)O)=C(\NC)OCC(C)C
InChIInChI=1S/C9H16N2O3/c1-6(2)5-14-8(11-3)7(4-10)9(12)13/h4,6,10-11H,5H2,1-3H3,(H,12,13)/b8-7-,10-4+
InChIKeyFTQOBQDOPWHXOB-DGMLTAMKSA-N
XLogP0.82
TPSA82.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[(2R)-5-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enamide
CID 143664822
(E)-3-hydroxy-2-methanimidoylbut-2-enoic acid
CID 135706819
ethane;ethyl (Z)-3-[[(E)-3-(carbamoylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoate
CID 143462721
(Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide
CID 163605902
4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione
CID 173498344
2-methylpropyl 2-iminopropanoate
CID 91480020
(E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one
CID 135746746
2-methylpropyl 3-oxopentanimidate
CID 137470668
(E)-2-(2-methylpropoxy)pent-2-enoic acid
CID 87789541
N-methyl-2-(2-methylpropoxy)acetamide
CID 145404647
(2S)-6-imino-2-methyl-5-oxohexanoic acid
CID 177044408
3-amino-1-iminobutan-2-one
CID 174343794

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid?
The IUPAC name of (Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid (CID 143664817) is (Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid?
The canonical SMILES for (Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid is [H]/N=C/C(C(=O)O)=C(\NC)OCC(C)C.
What is the InChIKey of (Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid?
The InChIKey is FTQOBQDOPWHXOB-DGMLTAMKSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-6(2)5-14-8(11-3)7(4-10)9(12)13/h4,6,10-11H,5H2,1-3H3,(H,12,13)/b8-7-,10-4+.
What are the key properties of (Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid?
(Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid has a molecular weight of 200.24 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid is sourced from PubChem (CID 143664817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).