(E)-2-methyl-5-[(2-methylphenyl)carbamoylamino]pent-2-enoic acid

C14H18N2O3 — CID 67620358

IUPAC(E)-2-methyl-5-[(2-methylphenyl)carbamoylamino]pent-2-enoic acid
SMILESC/C(=C\CCNC(=O)Nc1ccccc1C)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-10-6-3-4-8-12(10)16-14(19)15-9-5-7-11(2)13(17)18/h3-4,6-8H,5,9H2,1-2H3,(H,17,18)(H2,15,16,19)/b11-7+
InChIKeyRYKWCWCZGAWEFJ-YRNVUSSQSA-N
MW262.31 g/mol
LogP2.54
Rot. Bonds5

About (E)-2-methyl-5-[(2-methylphenyl)carbamoylamino]pent-2-enoic acid

(E)-2-methyl-5-[(2-methylphenyl)carbamoylamino]pent-2-enoic acid (PubChem CID 67620358) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-2-methyl-5-[(2-methylphenyl)carbamoylamino]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-5-[(2-methylphenyl)carbamoylamino]pent-2-enoic acid
PubChem CID67620358
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(E)-2-methyl-5-[(2-methylphenyl)carbamoylamino]pent-2-enoic acid
SMILESC/C(=C\CCNC(=O)Nc1ccccc1C)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-10-6-3-4-8-12(10)16-14(19)15-9-5-7-11(2)13(17)18/h3-4,6-8H,5,9H2,1-2H3,(H,17,18)(H2,15,16,19)/b11-7+
InChIKeyRYKWCWCZGAWEFJ-YRNVUSSQSA-N
XLogP2.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(phenylcarbamoylamino)pent-2-enoic acid
CID 57201244
1-[5-(methylamino)-6-oxoheptyl]-3-(2-methylphenyl)urea
CID 123643800
1-(2-bromophenyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 52590743
1-[2-(2-methoxyphenoxy)ethyl]-3-(2-methylphenyl)urea
CID 112971428
1-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(2-methylphenyl)urea
CID 86266800
1-[2-[5-[(1S)-1-hydroxyethyl]thiophen-2-yl]ethyl]-3-(2-methylphenyl)urea
CID 100723881
1-(2-bromo-3-methylphenyl)-3-(2-hydroxyethyl)urea
CID 75509502
1-[(2-chlorophenyl)methyl]-3-(2-methylphenyl)urea
CID 6468848
(Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid
CID 103234797
2-(2-methylanilino)prop-2-enoic acid
CID 67584217
1-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methylphenyl)urea
CID 100575593
1-(2,3-dimethylphenyl)-3-(2-hydroxyethyl)urea
CID 47238057

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-5-[(2-methylphenyl)carbamoylamino]pent-2-enoic acid?
The IUPAC name of (E)-2-methyl-5-[(2-methylphenyl)carbamoylamino]pent-2-enoic acid (CID 67620358) is (E)-2-methyl-5-[(2-methylphenyl)carbamoylamino]pent-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-5-[(2-methylphenyl)carbamoylamino]pent-2-enoic acid?
The canonical SMILES for (E)-2-methyl-5-[(2-methylphenyl)carbamoylamino]pent-2-enoic acid is C/C(=C\CCNC(=O)Nc1ccccc1C)C(=O)O.
What is the InChIKey of (E)-2-methyl-5-[(2-methylphenyl)carbamoylamino]pent-2-enoic acid?
The InChIKey is RYKWCWCZGAWEFJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10-6-3-4-8-12(10)16-14(19)15-9-5-7-11(2)13(17)18/h3-4,6-8H,5,9H2,1-2H3,(H,17,18)(H2,15,16,19)/b11-7+.
What are the key properties of (E)-2-methyl-5-[(2-methylphenyl)carbamoylamino]pent-2-enoic acid?
(E)-2-methyl-5-[(2-methylphenyl)carbamoylamino]pent-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-5-[(2-methylphenyl)carbamoylamino]pent-2-enoic acid is sourced from PubChem (CID 67620358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).