2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid

C13H16N2O3 — CID 108909914

IUPAC2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid
SMILESCC(C)=CNC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H16N2O3/c1-9(2)8-14-13(18)15-11-5-3-10(4-6-11)7-12(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyXUGIHVNIKUEIMP-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.36
Rot. Bonds4

About 2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid

2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid (PubChem CID 108909914) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid
PubChem CID108909914
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid
SMILESCC(C)=CNC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H16N2O3/c1-9(2)8-14-13(18)15-11-5-3-10(4-6-11)7-12(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyXUGIHVNIKUEIMP-UHFFFAOYSA-N
XLogP2.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-3-(2-methylprop-1-enyl)urea
CID 108909875
4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid
CID 127562090
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
CID 564698
2-[4-(cyclohexylidenemethylcarbamoylamino)phenyl]acetic acid
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2-[4-[(4-pyrrol-1-ylphenyl)carbamoylamino]phenyl]acetic acid
CID 108886748
2-[4-(oxan-4-ylidenemethylcarbamoylamino)phenyl]acetic acid
CID 108913213
2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid
CID 61188287
(Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 82036832
2-[4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]phenyl]acetic acid
CID 108906208
2-[4-[[(E)-2-(2-methoxyphenyl)ethenyl]carbamoylamino]phenyl]acetic acid
CID 108903974
2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid
CID 106330639
2-[4-[(4-cyanophenyl)carbamoylamino]phenyl]acetic acid
CID 16784091

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid?
The IUPAC name of 2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid (CID 108909914) is 2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid is CC(C)=CNC(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid?
The InChIKey is XUGIHVNIKUEIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(2)8-14-13(18)15-11-5-3-10(4-6-11)7-12(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid?
2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid has a molecular weight of 248.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid is sourced from PubChem (CID 108909914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).