(Z)-4-[(2-hydroxycyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C12H19NO4 — CID 55168887

IUPAC(Z)-4-[(2-hydroxycyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NC1CCCCC1O
InChIInChI=1S/C12H19NO4/c1-7(8(2)12(16)17)11(15)13-9-5-3-4-6-10(9)14/h9-10,14H,3-6H2,1-2H3,(H,13,15)(H,16,17)/b8-7-
InChIKeyCGJKJAAVGXIDNU-FPLPWBNLSA-N
MW241.29 g/mol
LogP0.83
Rot. Bonds3

About (Z)-4-[(2-hydroxycyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-[(2-hydroxycyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 55168887) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (Z)-4-[(2-hydroxycyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2-hydroxycyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID55168887
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(Z)-4-[(2-hydroxycyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NC1CCCCC1O
InChIInChI=1S/C12H19NO4/c1-7(8(2)12(16)17)11(15)13-9-5-3-4-6-10(9)14/h9-10,14H,3-6H2,1-2H3,(H,13,15)(H,16,17)/b8-7-
InChIKeyCGJKJAAVGXIDNU-FPLPWBNLSA-N
XLogP0.83
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2-hydroxycyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(2-hydroxycyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 55168887) is (Z)-4-[(2-hydroxycyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2-hydroxycyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2-hydroxycyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)NC1CCCCC1O.
What is the InChIKey of (Z)-4-[(2-hydroxycyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is CGJKJAAVGXIDNU-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H19NO4/c1-7(8(2)12(16)17)11(15)13-9-5-3-4-6-10(9)14/h9-10,14H,3-6H2,1-2H3,(H,13,15)(H,16,17)/b8-7-.
What are the key properties of (Z)-4-[(2-hydroxycyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[(2-hydroxycyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 241.29 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2-hydroxycyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 55168887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).