(E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid

C15H20N2O3 — CID 115340887

IUPAC(E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESCCC(C)CNC(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H20N2O3/c1-3-11(2)10-16-15(20)17-13-6-4-5-12(9-13)7-8-14(18)19/h4-9,11H,3,10H2,1-2H3,(H,18,19)(H2,16,17,20)/b8-7+
InChIKeyNJHGNDQGILGZJE-BQYQJAHWSA-N
MW276.34 g/mol
LogP2.95
Rot. Bonds6

About (E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid

(E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid (PubChem CID 115340887) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid
PubChem CID115340887
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESCCC(C)CNC(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H20N2O3/c1-3-11(2)10-16-15(20)17-13-6-4-5-12(9-13)7-8-14(18)19/h4-9,11H,3,10H2,1-2H3,(H,18,19)(H2,16,17,20)/b8-7+
InChIKeyNJHGNDQGILGZJE-BQYQJAHWSA-N
XLogP2.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.95
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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Related Compounds

(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339681
(E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340549
(E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid
CID 115339673
(E)-3-[3-[(2-amino-4-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339756
(E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340564
(E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115341006
(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939
3-[3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 54971187
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
1-(3-acetylphenyl)-3-[(2R)-3-hydroxy-2-methylpropyl]urea
CID 94819199

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid (CID 115340887) is (E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid is CCC(C)CNC(=O)Nc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid?
The InChIKey is NJHGNDQGILGZJE-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-11(2)10-16-15(20)17-13-6-4-5-12(9-13)7-8-14(18)19/h4-9,11H,3,10H2,1-2H3,(H,18,19)(H2,16,17,20)/b8-7+.
What are the key properties of (E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115340887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).