(E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid

C16H22N2O3 — CID 103463288

IUPAC(E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESCCC(C)(C)CNC(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-4-16(2,3)11-17-15(21)18-13-8-5-12(6-9-13)7-10-14(19)20/h5-10H,4,11H2,1-3H3,(H,19,20)(H2,17,18,21)/b10-7+
InChIKeyXDEZFWWNGULYSF-JXMROGBWSA-N
MW290.36 g/mol
LogP3.34
Rot. Bonds6

About (E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid

(E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid (PubChem CID 103463288) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid
PubChem CID103463288
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESCCC(C)(C)CNC(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-4-16(2,3)11-17-15(21)18-13-8-5-12(6-9-13)7-10-14(19)20/h5-10H,4,11H2,1-3H3,(H,19,20)(H2,17,18,21)/b10-7+
InChIKeyXDEZFWWNGULYSF-JXMROGBWSA-N
XLogP3.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 (E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid (CID 103463288) is (E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid is CCC(C)(C)CNC(=O)Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid?
The InChIKey is XDEZFWWNGULYSF-JXMROGBWSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-16(2,3)11-17-15(21)18-13-8-5-12(6-9-13)7-10-14(19)20/h5-10H,4,11H2,1-3H3,(H,19,20)(H2,17,18,21)/b10-7+.
What are the key properties of (E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid?
(E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 103463288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).