(E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid

C14H18N2O4 — CID 115340549

IUPAC(E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESCOCC(C)NC(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H18N2O4/c1-10(9-20-2)15-14(19)16-12-5-3-4-11(8-12)6-7-13(17)18/h3-8,10H,9H2,1-2H3,(H,17,18)(H2,15,16,19)/b7-6+
InChIKeyULQVHZNAOUUEPS-VOTSOKGWSA-N
MW278.31 g/mol
LogP1.94
Rot. Bonds6

About (E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid

(E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid (PubChem CID 115340549) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
PubChem CID115340549
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESCOCC(C)NC(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H18N2O4/c1-10(9-20-2)15-14(19)16-12-5-3-4-11(8-12)6-7-13(17)18/h3-8,10H,9H2,1-2H3,(H,17,18)(H2,15,16,19)/b7-6+
InChIKeyULQVHZNAOUUEPS-VOTSOKGWSA-N
XLogP1.94
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenyl)-3-(1-methoxypropan-2-yl)urea
CID 24528797
(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-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340887
1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea
CID 94812290
1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea
CID 27870478
(E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339681
(E)-3-[3-[(2-amino-4-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339756
(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
N'-(1-methoxypropan-2-yl)-N-(3-methylphenyl)oxamide
CID 44996313
(E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340564

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid (CID 115340549) is (E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid is COCC(C)NC(=O)Nc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid?
The InChIKey is ULQVHZNAOUUEPS-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(9-20-2)15-14(19)16-12-5-3-4-11(8-12)6-7-13(17)18/h3-8,10H,9H2,1-2H3,(H,17,18)(H2,15,16,19)/b7-6+.
What are the key properties of (E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115340549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).